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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.72
Van der Waals volume 230.06
Polar Surface Area 55.9
Van der Waals Surface Area 374.23
Refractivity 64.87

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ELEMENTAL PROPERTIESExact Mass 250.121
Isotope Formula C14H18O4
Dot Disconnected Formula C14H18O4
Dot Disconnected Isotope Formula C14H18O4
Composition C (67.18%), H (7.25%), O (25.57%)
Isotope Composition C (67.18%), H (7.25%), O (25.57%)
Donor Sites 0
Donor Count 0
Acceptor Sites 5
Acceptor Count 3


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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 4
Chain Bond Count 4
Chiral Center Count 4
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 0
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 10
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 3
Smallest Ring System Size 3

 






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