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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.64
Van der Waals volume 331.4
Polar Surface Area 66.76
Van der Waals Surface Area 538.37
Refractivity 94.37

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ELEMENTAL PROPERTIESExact Mass 334.214
Isotope Formula C20H30O4
Dot Disconnected Formula C20H30O4
Dot Disconnected Isotope Formula C20H30O4
Composition C (71.82%), H (9.04%), O (19.14%)
Isotope Composition C (71.82%), H (9.04%), O (19.14%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 24
Aliphatic Bond Count 26
Aromatic Bond Count 0
Asymmetric Atom Count 4
Bond Count 56
Chain Atom Count 9
Chain Bond Count 10
Chiral Center Count 4
Ring Atom Count 15
Ring Bond Count 16
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
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 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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