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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.21
Van der Waals volume 602.94
Polar Surface Area 175.87
Van der Waals Surface Area 974.12
Refractivity 161.36

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ELEMENTAL PROPERTIESExact Mass 658.299
Isotope Formula C35H46O12
Dot Disconnected Formula C35H46O12
Dot Disconnected Isotope Formula C35H46O12
Composition C (63.82%), H (7.04%), O (29.15%)
Isotope Composition C (63.82%), H (7.04%), O (29.15%)
Donor Sites 2
Donor Count 2
Acceptor Sites 13
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count93
Aliphatic Atom Count 42
Aliphatic Bond Count 47
Aromatic Bond Count 5
Asymmetric Atom Count 14
Bond Count 98
Chain Atom Count 22
Chain Bond Count 23
Chiral Center Count 14
Ring Atom Count 25
Ring Bond Count 29
Rotatable Bond Count 9
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 1
Carbo Ring Count 4
Carboaliphatic Ring Count 4
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 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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