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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.97
Van der Waals volume 504.07
Polar Surface Area 146.05
Van der Waals Surface Area 810.76
Refractivity 134.14

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ELEMENTAL PROPERTIESExact Mass 536.299
Isotope Formula C29H44O9
Dot Disconnected Formula C29H44O9
Dot Disconnected Isotope Formula C29H44O9
Composition C (64.9%), H (8.26%), O (26.83%)
Isotope Composition C (64.9%), H (8.26%), O (26.83%)
Donor Sites 4
Donor Count 4
Acceptor Sites 10
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count82
Aliphatic Atom Count 38
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 16
Bond Count 87
Chain Atom Count 15
Chain Bond Count 16
Chiral Center Count 16
Ring Atom Count 23
Ring Bond Count 27
Rotatable Bond Count 4
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 6
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 3
Smallest Ring System Size 1

 






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