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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.13
Van der Waals volume 399.66
Polar Surface Area 55.76
Van der Waals Surface Area 663.41
Refractivity 113.64

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ELEMENTAL PROPERTIESExact Mass 390.277
Isotope Formula C24H38O4
Dot Disconnected Formula C24H38O4
Dot Disconnected Isotope Formula C24H38O4
Composition C (73.81%), H (9.81%), O (16.39%)
Isotope Composition C (73.81%), H (9.81%), O (16.39%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count66
Aliphatic Atom Count 28
Aliphatic Bond Count 30
Aromatic Bond Count 0
Asymmetric Atom Count 3
Bond Count 68
Chain Atom Count 13
Chain Bond Count 13
Chiral Center Count 3
Ring Atom Count 15
Ring Bond Count 17
Rotatable Bond Count 10
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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