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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.62
Van der Waals volume 523.94
Polar Surface Area 104.06
Van der Waals Surface Area 860.07
Refractivity 147.8

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ELEMENTAL PROPERTIESExact Mass 528.345
Isotope Formula C32H48O6
Dot Disconnected Formula C32H48O6
Dot Disconnected Isotope Formula C32H48O6
Composition C (72.69%), H (9.15%), O (18.16%)
Isotope Composition C (72.69%), H (9.15%), O (18.16%)
Donor Sites 3
Donor Count 3
Acceptor Sites 7
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count86
Aliphatic Atom Count 38
Aliphatic Bond Count 42
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 90
Chain Atom Count 20
Chain Bond Count 21
Chiral Center Count 9
Ring Atom Count 18
Ring Bond Count 21
Rotatable Bond Count 11
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 3
Smallest Ring System Size 1

 






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