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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.45
Van der Waals volume 376.8
Polar Surface Area 88.38
Van der Waals Surface Area 593.65
Refractivity 117.79

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ELEMENTAL PROPERTIESExact Mass 422.173
Isotope Formula C25H26O6
Dot Disconnected Formula C25H26O6
Dot Disconnected Isotope Formula C25H26O6
Composition C (71.07%), H (6.2%), O (22.72%)
Isotope Composition C (71.07%), H (6.2%), O (22.72%)
Donor Sites 3
Donor Count 3
Acceptor Sites 6
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count57
Aliphatic Atom Count 19
Aliphatic Bond Count 23
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 61
Chain Atom Count 10
Chain Bond Count 10
Chiral Center Count 2
Ring Atom Count 21
Ring Bond Count 25
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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