NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.71
Van der Waals volume 629.48
Polar Surface Area 116.45
Van der Waals Surface Area 1075.64
Refractivity 169.34

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ELEMENTAL PROPERTIESExact Mass 596.465
Isotope Formula C35H64O7
Dot Disconnected Formula C35H64O7
Dot Disconnected Isotope Formula C35H64O7
Composition C (70.43%), H (10.81%), O (18.76%)
Isotope Composition C (70.43%), H (10.81%), O (18.76%)
Donor Sites 4
Donor Count 4
Acceptor Sites 7
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count106
Aliphatic Atom Count 42
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 107
Chain Atom Count 32
Chain Bond Count 33
Chiral Center Count 7
Ring Atom Count 10
Ring Bond Count 10
Rotatable Bond Count 26
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 5
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 5
Smallest Ring System Size 1

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.