NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.6
Van der Waals volume 230.93
Polar Surface Area 43.37
Van der Waals Surface Area 357
Refractivity 68.83

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ELEMENTAL PROPERTIESExact Mass 246.126
Isotope Formula C15H18O3
Dot Disconnected Formula C15H18O3
Dot Disconnected Isotope Formula C15H18O3
Composition C (73.15%), H (7.37%), O (19.49%)
Isotope Composition C (73.15%), H (7.37%), O (19.49%)
Donor Sites 0
Donor Count 0
Acceptor Sites 4
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count36
Aliphatic Atom Count 18
Aliphatic Bond Count 20
Aromatic Bond Count 0
Asymmetric Atom Count 4
Bond Count 38
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 4
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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