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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.18
Van der Waals volume 676.94
Polar Surface Area 128.59
Van der Waals Surface Area 1111.23
Refractivity 187.97

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ELEMENTAL PROPERTIESExact Mass 694.408
Isotope Formula C41H58O9
Dot Disconnected Formula C41H58O9
Dot Disconnected Isotope Formula C41H58O9
Composition C (70.87%), H (8.41%), O (20.72%)
Isotope Composition C (70.87%), H (8.41%), O (20.72%)
Donor Sites 2
Donor Count 2
Acceptor Sites 9
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count108
Aliphatic Atom Count 44
Aliphatic Bond Count 49
Aromatic Bond Count 6
Asymmetric Atom Count 12
Bond Count 113
Chain Atom Count 20
Chain Bond Count 22
Chiral Center Count 12
Ring Atom Count 30
Ring Bond Count 33
Rotatable Bond Count 8
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 1
Carbo Ring Count 5
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 4
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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