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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.63
Van der Waals volume 493.04
Polar Surface Area 57.53
Van der Waals Surface Area 802.2
Refractivity 140.83

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ELEMENTAL PROPERTIESExact Mass 468.36
Isotope Formula C31H48O3
Dot Disconnected Formula C31H48O3
Dot Disconnected Isotope Formula C31H48O3
Composition C (79.44%), H (10.32%), O (10.24%)
Isotope Composition C (79.44%), H (10.32%), O (10.24%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count82
Aliphatic Atom Count 34
Aliphatic Bond Count 37
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 85
Chain Atom Count 17
Chain Bond Count 17
Chiral Center Count 7
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 6
Stereo Double Bond Count 0
Aliphatic Ring Count 4
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 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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