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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 9.23
Van der Waals volume 623.72
Polar Surface Area 55.76
Van der Waals Surface Area 1003.77
Refractivity 179.1

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ELEMENTAL PROPERTIESExact Mass 602.434
Isotope Formula C40H58O4
Dot Disconnected Formula C40H58O4
Dot Disconnected Isotope Formula C40H58O4
Composition C (79.69%), H (9.7%), O (10.62%)
Isotope Composition C (79.69%), H (9.7%), O (10.62%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count102
Aliphatic Atom Count 38
Aliphatic Bond Count 43
Aromatic Bond Count 6
Asymmetric Atom Count 11
Bond Count 107
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 11
Ring Atom Count 27
Ring Bond Count 31
Rotatable Bond Count 6
Stereo Double Bond Count 1
Aliphatic Ring Count 5
Aromatic Ring Count 1
Carbo Ring Count 6
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
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.