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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.79
Van der Waals volume 648.92
Polar Surface Area 156.91
Van der Waals Surface Area 1092.77
Refractivity 172.6

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ELEMENTAL PROPERTIESExact Mass 628.455
Isotope Formula C35H64O9
Dot Disconnected Formula C35H64O9
Dot Disconnected Isotope Formula C35H64O9
Composition C (66.85%), H (10.26%), O (22.9%)
Isotope Composition C (66.85%), H (10.26%), O (22.9%)
Donor Sites 6
Donor Count 6
Acceptor Sites 9
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count108
Aliphatic Atom Count 44
Aliphatic Bond Count 45
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 109
Chain Atom Count 34
Chain Bond Count 35
Chiral Center Count 9
Ring Atom Count 10
Ring Bond Count 10
Rotatable Bond Count 26
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 5
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 5
Smallest Ring System Size 1

 






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