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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.1
Van der Waals volume 363.91
Polar Surface Area 133.52
Van der Waals Surface Area 552.62
Refractivity 98.62

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ELEMENTAL PROPERTIESExact Mass 408.178
Isotope Formula C21H28O8
Dot Disconnected Formula C21H28O8
Dot Disconnected Isotope Formula C21H28O8
Composition C (61.75%), H (6.91%), O (31.34%)
Isotope Composition C (61.75%), H (6.91%), O (31.34%)
Donor Sites 4
Donor Count 4
Acceptor Sites 9
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count57
Aliphatic Atom Count 29
Aliphatic Bond Count 33
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 61
Chain Atom Count 10
Chain Bond Count 10
Chiral Center Count 11
Ring Atom Count 19
Ring Bond Count 23
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
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.