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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.78
Van der Waals volume 201.92
Polar Surface Area 46.53
Van der Waals Surface Area 321.22
Refractivity 62.84

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ELEMENTAL PROPERTIESExact Mass 218.094
Isotope Formula C13H14O3
Dot Disconnected Formula C13H14O3
Dot Disconnected Isotope Formula C13H14O3
Composition C (71.54%), H (6.47%), O (21.99%)
Isotope Composition C (71.54%), H (6.47%), O (21.99%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count30
Aliphatic Atom Count 10
Aliphatic Bond Count 11
Aromatic Bond Count 6
Asymmetric Atom Count 0
Bond Count 31
Chain Atom Count 6
Chain Bond Count 6
Chiral Center Count 0
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 1
Stereo Double Bond Count 0
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 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 2

 






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