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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.32
Van der Waals volume 286.95
Polar Surface Area 66.38
Van der Waals Surface Area 462.12
Refractivity 84.77

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ELEMENTAL PROPERTIESExact Mass 330.11
Isotope Formula C18H18O6
Dot Disconnected Formula C18H18O6
Dot Disconnected Isotope Formula C18H18O6
Composition C (65.45%), H (5.49%), O (29.06%)
Isotope Composition C (65.45%), H (5.49%), O (29.06%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count42
Aliphatic Atom Count 12
Aliphatic Bond Count 15
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 45
Chain Atom Count 5
Chain Bond Count 6
Chiral Center Count 2
Ring Atom Count 19
Ring Bond Count 21
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 2

 






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