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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.43
Van der Waals volume 211.79
Polar Surface Area 35.53
Van der Waals Surface Area 324.04
Refractivity 67.36

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ELEMENTAL PROPERTIESExact Mass 230.094
Isotope Formula C14H14O3
Dot Disconnected Formula C14H14O3
Dot Disconnected Isotope Formula C14H14O3
Composition C (73.03%), H (6.13%), O (20.85%)
Isotope Composition C (73.03%), H (6.13%), O (20.85%)
Donor Sites 0
Donor Count 0
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count31
Aliphatic Atom Count 11
Aliphatic Bond Count 12
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 32
Chain Atom Count 5
Chain Bond Count 6
Chiral Center Count 1
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 3
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
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 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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