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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.99
Van der Waals volume 235.44
Polar Surface Area 49.69
Van der Waals Surface Area 374.7
Refractivity 73.72

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ELEMENTAL PROPERTIESExact Mass 256.11
Isotope Formula C16H16O3
Dot Disconnected Formula C16H16O3
Dot Disconnected Isotope Formula C16H16O3
Composition C (74.98%), H (6.29%), O (18.73%)
Isotope Composition C (74.98%), H (6.29%), O (18.73%)
Donor Sites 2
Donor Count 2
Acceptor Sites 3
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count35
Aliphatic Atom Count 7
Aliphatic Bond Count 9
Aromatic Bond Count 12
Asymmetric Atom Count 1
Bond Count 37
Chain Atom Count 3
Chain Bond Count 4
Chiral Center Count 1
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 1
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 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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