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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.1
Van der Waals volume 276.2
Polar Surface Area 57.53
Van der Waals Surface Area 442.46
Refractivity 83.69

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ELEMENTAL PROPERTIESExact Mass 286.157
Isotope Formula C18H22O3
Dot Disconnected Formula C18H22O3
Dot Disconnected Isotope Formula C18H22O3
Composition C (75.5%), H (7.74%), O (16.76%)
Isotope Composition C (75.5%), H (7.74%), O (16.76%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count43
Aliphatic Atom Count 15
Aliphatic Bond Count 17
Aromatic Bond Count 6
Asymmetric Atom Count 2
Bond Count 45
Chain Atom Count 7
Chain Bond Count 7
Chiral Center Count 2
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 3
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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