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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.96
Van der Waals volume 462.09
Polar Surface Area 55.76
Van der Waals Surface Area 784.39
Refractivity 129.48

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ELEMENTAL PROPERTIESExact Mass 434.34
Isotope Formula C27H46O4
Dot Disconnected Formula C27H46O4
Dot Disconnected Isotope Formula C27H46O4
Composition C (74.61%), H (10.67%), O (14.72%)
Isotope Composition C (74.61%), H (10.67%), O (14.72%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count77
Aliphatic Atom Count 31
Aliphatic Bond Count 32
Aromatic Bond Count 0
Asymmetric Atom Count 2
Bond Count 78
Chain Atom Count 21
Chain Bond Count 21
Chiral Center Count 2
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 17
Stereo Double Bond Count 0
Aliphatic Ring Count 2
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
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.