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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.17
Van der Waals volume 242.27
Polar Surface Area 51.36
Van der Waals Surface Area 401.86
Refractivity 67.31

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ELEMENTAL PROPERTIESExact Mass 264.136
Isotope Formula C15H20O4
Dot Disconnected Formula C15H20O4
Dot Disconnected Isotope Formula C15H20O4
Composition C (68.16%), H (7.63%), O (24.21%)
Isotope Composition C (68.16%), H (7.63%), O (24.21%)
Donor Sites 0
Donor Count 0
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count39
Aliphatic Atom Count 19
Aliphatic Bond Count 22
Aromatic Bond Count 0
Asymmetric Atom Count 6
Bond Count 42
Chain Atom Count 4
Chain Bond Count 4
Chiral Center Count 6
Ring Atom Count 15
Ring Bond Count 18
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 10
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 3
Smallest Ring System Size 4

 






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