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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.13
Van der Waals volume 759.39
Polar Surface Area 267.04
Van der Waals Surface Area 1202.75
Refractivity 198.83

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ELEMENTAL PROPERTIESExact Mass 822.404
Isotope Formula C42H62O16
Dot Disconnected Formula C42H62O16
Dot Disconnected Isotope Formula C42H62O16
Composition C (61.3%), H (7.59%), O (31.11%)
Isotope Composition C (61.3%), H (7.59%), O (31.11%)
Donor Sites 8
Donor Count 8
Acceptor Sites 20
Acceptor Count 16


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TOPOLOGICAL PROPERTIESAtom Count120
Aliphatic Atom Count 58
Aliphatic Bond Count 64
Aromatic Bond Count 0
Asymmetric Atom Count 19
Bond Count 126
Chain Atom Count 24
Chain Bond Count 26
Chiral Center Count 19
Ring Atom Count 34
Ring Bond Count 38
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 7
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 7
Smallest Ring Size 6
Smallest Ring System Size 1

 






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