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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.82
Van der Waals volume 231.95
Polar Surface Area 26.3
Van der Waals Surface Area 358.32
Refractivity 69.95

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ELEMENTAL PROPERTIESExact Mass 232.146
Isotope Formula C15H20O2
Dot Disconnected Formula C15H20O2
Dot Disconnected Isotope Formula C15H20O2
Composition C (77.55%), H (8.68%), O (13.77%)
Isotope Composition C (77.55%), H (8.68%), O (13.77%)
Donor Sites 0
Donor Count 0
Acceptor Sites 2
Acceptor Count 1


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TOPOLOGICAL PROPERTIESAtom Count37
Aliphatic Atom Count 17
Aliphatic Bond Count 18
Aromatic Bond Count 0
Asymmetric Atom Count 2
Bond Count 38
Chain Atom Count 4
Chain Bond Count 4
Chiral Center Count 2
Ring Atom Count 13
Ring Bond Count 14
Rotatable Bond Count 0
Stereo Double Bond Count 2
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 10
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 5
Smallest Ring System Size 2

 






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