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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.34
Van der Waals volume 799.65
Polar Surface Area 221.52
Van der Waals Surface Area 1281.47
Refractivity 210.26

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ELEMENTAL PROPERTIESExact Mass 854.466
Isotope Formula C44H70O16
Dot Disconnected Formula C44H70O16
Dot Disconnected Isotope Formula C44H70O16
Composition C (61.81%), H (8.25%), O (29.94%)
Isotope Composition C (61.81%), H (8.25%), O (29.94%)
Donor Sites 6
Donor Count 6
Acceptor Sites 16
Acceptor Count 15


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TOPOLOGICAL PROPERTIESAtom Count130
Aliphatic Atom Count 60
Aliphatic Bond Count 67
Aromatic Bond Count 0
Asymmetric Atom Count 22
Bond Count 137
Chain Atom Count 20
Chain Bond Count 24
Chiral Center Count 22
Ring Atom Count 40
Ring Bond Count 43
Rotatable Bond Count 10
Stereo Double Bond Count 0
Aliphatic Ring Count 8
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 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 8
Smallest Ring Size 5
Smallest Ring System Size 1

 






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