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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.27
Van der Waals volume 530.05
Polar Surface Area 99.38
Van der Waals Surface Area 866.94
Refractivity 144.21

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ELEMENTAL PROPERTIESExact Mass 520.376
Isotope Formula C31H52O6
Dot Disconnected Formula C31H52O6
Dot Disconnected Isotope Formula C31H52O6
Composition C (71.5%), H (10.07%), O (18.43%)
Isotope Composition C (71.5%), H (10.07%), O (18.43%)
Donor Sites 4
Donor Count 4
Acceptor Sites 6
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count89
Aliphatic Atom Count 37
Aliphatic Bond Count 41
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 93
Chain Atom Count 15
Chain Bond Count 16
Chiral Center Count 12
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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