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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.34
Van der Waals volume 250.42
Polar Surface Area 66.76
Van der Waals Surface Area 368.74
Refractivity 71.86

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ELEMENTAL PROPERTIESExact Mass 264.136
Isotope Formula C15H20O4
Dot Disconnected Formula C15H20O4
Dot Disconnected Isotope Formula C15H20O4
Composition C (68.16%), H (7.63%), O (24.21%)
Isotope Composition C (68.16%), H (7.63%), O (24.21%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count39
Aliphatic Atom Count 19
Aliphatic Bond Count 20
Aromatic Bond Count 0
Asymmetric Atom Count 4
Bond Count 40
Chain Atom Count 6
Chain Bond Count 6
Chiral Center Count 4
Ring Atom Count 13
Ring Bond Count 14
Rotatable Bond Count 0
Stereo Double Bond Count 1
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.