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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.45
Van der Waals volume 607.2
Polar Surface Area 206.35
Van der Waals Surface Area 902.92
Refractivity 172.19

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ELEMENTAL PROPERTIESExact Mass 684.278
Isotope Formula C36H44O13
Dot Disconnected Formula C36H44O13
Dot Disconnected Isotope Formula C36H44O13
Composition C (63.15%), H (6.48%), O (30.38%)
Isotope Composition C (63.15%), H (6.48%), O (30.38%)
Donor Sites 5
Donor Count 5
Acceptor Sites 15
Acceptor Count 11


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TOPOLOGICAL PROPERTIESAtom Count93
Aliphatic Atom Count 49
Aliphatic Bond Count 54
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 98
Chain Atom Count 20
Chain Bond Count 22
Chiral Center Count 11
Ring Atom Count 29
Ring Bond Count 32
Rotatable Bond Count 9
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
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 2
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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