NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.79
Van der Waals volume 506.05
Polar Surface Area 108.36
Van der Waals Surface Area 786.7
Refractivity 145.12

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ELEMENTAL PROPERTIESExact Mass 538.257
Isotope Formula C31H38O8
Dot Disconnected Formula C31H38O8
Dot Disconnected Isotope Formula C31H38O8
Composition C (69.13%), H (7.11%), O (23.76%)
Isotope Composition C (69.13%), H (7.11%), O (23.76%)
Donor Sites 1
Donor Count 1
Acceptor Sites 8
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count77
Aliphatic Atom Count 33
Aliphatic Bond Count 36
Aromatic Bond Count 6
Asymmetric Atom Count 7
Bond Count 80
Chain Atom Count 20
Chain Bond Count 21
Chiral Center Count 7
Ring Atom Count 19
Ring Bond Count 21
Rotatable Bond Count 10
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 3
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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