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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.63
Van der Waals volume 395.08
Polar Surface Area 92.68
Van der Waals Surface Area 651.85
Refractivity 113.36

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ELEMENTAL PROPERTIESExact Mass 432.178
Isotope Formula C23H28O8
Dot Disconnected Formula C23H28O8
Dot Disconnected Isotope Formula C23H28O8
Composition C (63.88%), H (6.53%), O (29.6%)
Isotope Composition C (63.88%), H (6.53%), O (29.6%)
Donor Sites 1
Donor Count 1
Acceptor Sites 9
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count59
Aliphatic Atom Count 19
Aliphatic Bond Count 21
Aromatic Bond Count 12
Asymmetric Atom Count 3
Bond Count 61
Chain Atom Count 14
Chain Bond Count 16
Chiral Center Count 3
Ring Atom Count 17
Ring Bond Count 17
Rotatable Bond Count 9
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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