Bioactive Compunds VI

Geometrical Descriptors

Fig 1: Geometrical Descriptors of  Tannic acid

Geometrical Descriptors	Value
Dreiding energy	355.80 kcal/mol
MMFF94 energy	497.86 kcal/mol
Minimal projection area	214.44
Maximal projection area	325.85 Ų
Minimal projection radius	325.85 Ų
Maximal projection radius	12.34 Å
Length perpendicular to the max area	21.14 Å
Length perpendicular to the min area	24.33 Å
van der Waals volume	1313.07 ų

Fig 2: Geometrical Descriptors of  Catchin

Geometrical Descriptors	Value
Dreiding energy	45.02 kcal/mol
MMFF94 energy	70.46 kcal/mol
Minimal projection area	38.30
Maximal projection area	80.02 Ų
Minimal projection radius	4.59 Å ²
Maximal projection radius	7.09 Å
Length perpendicular to the max area	7.05 Å
Length perpendicular to the min area	14.21 Å
van der Waals volume	244.19 ų

Fig 3: Geometrical Descriptors of  Gallic Acid

Geometrical Descriptors	Value
Dreiding energy	22.90 kcal/mol
MMFF94 energy	31.28 kcal/mol
Minimal projection area	26.50
Maximal projection area	51.63 Ų
Minimal projection radius	3.88 Ų
Maximal projection radius	5.06 Å
Length perpendicular to the max area	4.25 Å
Length perpendicular to the min area	9.61 Å
van der Waals volume	135.11 ų

Fig 4: Geometrical Descriptors of  Cinnamic Acid

Geometrical Descriptors	Value
Dreiding energy	35.25 kcal/mol
MMFF94 energy	24.59 kcal/mol
Minimal projection area	20.66
Maximal projection area	54.89 Ų
Minimal projection radius	3.51 Ų
Maximal projection radius	5.59 Å
Length perpendicular to the max area	3.65 Å
Length perpendicular to the min area	11.15 Å
van der Waals volume	136.13 ų

Fig 5: Geometrical Descriptors of  p coumaric acid

Geometrical Descriptors	Value
Dreiding energy	35.49 kcal/mol
MMFF94 energy	12.33 kcal/mol
Minimal projection area	24.32
Maximal projection area	58.30 Ų
Minimal projection radius	3.96 Ų
Maximal projection radius	5.89 Å
Length perpendicular to the max area	3.84 Å
Length perpendicular to the min area	11.56 Å
van der Waals volume	144.60 ų

Fig 6: Geometrical Descriptors of  Gallocatechin gallate

Geometrical Descriptors	Value
Dreiding energy	85.14 kcal/mol
MMFF94 energy	103.43 kcal/mol
Minimal projection area	63.71
Maximal projection area	117.89 Ų
Minimal projection radius	7.48 Ų
Maximal projection radius	7.90 Å
Length perpendicular to the max area	7.46 Å
Length perpendicular to the min area	13.77 Å
van der Waals volume	368.54 ų

Fig 7: Geometrical Descriptors of  Quercetin

Geometrical Descriptors	Value
Dreiding energy	56.05 kcal/mol
MMFF94 energy	113.75 kcal/mol
Minimal projection area	37.54
Maximal projection area	81.09 Ų
Minimal projection radius	4.24 Ų
Maximal projection radius	7.11 Å
Length perpendicular to the max area	6.56 Å
Length perpendicular to the min area	14.21 Å
van der Waals volume	238.98 ų

Fig 8: Geometrical Descriptors of  Ferulic acid

Geometrical Descriptors	Value
Dreiding energy	32.76 kcal/mol
MMFF94 energy	27.98 kcal/mol
Minimal projection area	27.27
Maximal projection area	64.10 Ų
Minimal projection radius	4.18 Ų
Maximal projection radius	6.11 Å
Length perpendicular to the max area	4.82 Å
Length perpendicular to the min area	12.17 Å
van der Waals volume	170.67 ų

 Fig 9: Geometrical Descriptors of  Trans-α carotene

Geometrical Descriptors	Value
Dreiding energy	187.77 kcal/mol
MMFF94 energy	225.09 kcal/mol
Minimal projection area	81.67
Maximal projection area	168.54 Ų
Minimal projection radius	6.39 Ų
Maximal projection radius	14.98 Å
Length perpendicular to the max area	9.18 Å
Length perpendicular to the min area	29.52 Å
van der Waals volume	585.49 ų

Fig 10: Geometrical Descriptors of  Trans-β carotene

Geometrical Descriptors	Value
Dreiding energy	185.57 kcal/mol
MMFF94 energy	226.76 kcal/mol
Minimal projection area	73.08
Maximal projection area	173.90 Ų
Minimal projection radius	5.88 Ų
Maximal projection radius	15.34 Å
Length perpendicular to the max area	8.88 Å
Length perpendicular to the min area	30.10 Å
van der Waals volume	585.11 ų

Fig 11: Geometrical Descriptors of  Violaxanthin

Geometrical Descriptors	Value
Dreiding energy	387.08 kcal/mol
MMFF94 energy	234.54 kcal/mol
Minimal projection area	65.87
Maximal projection area	173.10 Ų
Minimal projection radius	5.77 Ų
Maximal projection radius	15.02 Å
Length perpendicular to the max area	9.09 Å
Length perpendicular to the min area	30.03 Å
van der Waals volume	612.43 ų

Fig 12: Geometrical Descriptors of  Cryptoxanthin

Geometrical Descriptors	Value
Dreiding energy	219.75 kcal/mol
MMFF94 energy	239.31 kcal/mol
Minimal projection area	61.42
Maximal projection area	176.81 Ų
Minimal projection radius	5.38 Ų
Maximal projection radius	15.20 Å
Length perpendicular to the max area	8.53 Å
Length perpendicular to the min area	30.27 Å
van der Waals volume	594.58 ų

Fig 13: Geometrical Descriptors of  Serotonin

Geometrical Descriptors	Value
Dreiding energy	35.49 kcal/mol
MMFF94 energy	66.58 kcal/mol
Minimal projection area	31.64
Maximal projection area	59.56 Ų
Minimal projection radius	4.36 Ų
Maximal projection radius	5.45 Å
Length perpendicular to the max area	5.44 Å
Length perpendicular to the min area	11.02 Å
van der Waals volume	162.95 ų

Fig 14: Geometrical Descriptors of  Dopamine

Geometrical Descriptors	Value
Dreiding energy	21.70 kcal/mol
MMFF94 energy	48.45 kcal/mol
Minimal projection area	27.67
Maximal projection area	51.01 Ų
Minimal projection radius	3.63 Ų
Maximal projection radius	5.49 Å
Length perpendicular to the max area	5.16 Å
Length perpendicular to the min area	11.02 Å
van der Waals volume	144.69 ų

 

Fig 15: Geometrical Descriptors of  β-Sitosterol

Geometrical Descriptors	Value
Dreiding energy	121.88 kcal/mol
MMFF94 energy	122.21 kcal/mol
Minimal projection area	54.21
Maximal projection area	124.30 Ų
Minimal projection radius	5.09 Ų
Maximal projection radius	10.52 Å
Length perpendicular to the max area	7.84 Å
Length perpendicular to the min area	21.00 Å
van der Waals volume	462.46 ų

Fig 16: Geometrical Descriptors of  Campesterol

Geometrical Descriptors	Value
Dreiding energy	120.64 kcal/mol
MMFF94 energy	123.16 kcal/mol
Minimal projection area	51.47
Maximal projection area	130.82 Ų
Minimal projection radius	5.20 Ų
Maximal projection radius	10.10 Å
Length perpendicular to the max area	8.50 Å
Length perpendicular to the min area	20.04 Å
van der Waals volume	445.40 ų

Fig 17: Geometrical Descriptors of  Stigmasterol

Geometrical Descriptors	Value
Dreiding energy	129.65 kcal/mol
MMFF94 energy	138.28 kcal/mol
Minimal projection area	69.73
Maximal projection area	116.17 Ų
Minimal projection radius	5.33 Ų
Maximal projection radius	8.61 Å
Length perpendicular to the max area	10.07 Å
Length perpendicular to the min area	17.35 Å
van der Waals volume	454.88 ų

Reference: Marvin Sketch Software