NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.55
Van der Waals volume 612.91
Polar Surface Area 168.67
Van der Waals Surface Area 952.64
Refractivity 171.09

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ELEMENTAL PROPERTIESExact Mass 696.278
Isotope Formula C37H44O13
Dot Disconnected Formula C37H44O13
Dot Disconnected Isotope Formula C37H44O13
Composition C (63.78%), H (6.37%), O (29.85%)
Isotope Composition C (63.78%), H (6.37%), O (29.85%)
Donor Sites 3
Donor Count 3
Acceptor Sites 13
Acceptor Count 11


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TOPOLOGICAL PROPERTIESAtom Count94
Aliphatic Atom Count 44
Aliphatic Bond Count 52
Aromatic Bond Count 6
Asymmetric Atom Count 16
Bond Count 102
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 16
Ring Atom Count 33
Ring Bond Count 40
Rotatable Bond Count 7
Stereo Double Bond Count 1
Aliphatic Ring Count 8
Aromatic Ring Count 1
Carbo Ring Count 4
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 8
Fused Aromatic Ring Count 0
Fused Ring Count 8
Hetero Ring Count 5
Heteroaliphatic Ring Count 5
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 8
Ring Count 9
Smallest Ring Size 5
Smallest Ring System Size 1

 






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