NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.1
Van der Waals volume 373.37
Polar Surface Area 82.2
Van der Waals Surface Area 603.94
Refractivity 105.49

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ELEMENTAL PROPERTIESExact Mass 390.204
Isotope Formula C22H30O6
Dot Disconnected Formula C22H30O6
Dot Disconnected Isotope Formula C22H30O6
Composition C (67.67%), H (7.74%), O (24.58%)
Isotope Composition C (67.67%), H (7.74%), O (24.58%)
Donor Sites 0
Donor Count 0
Acceptor Sites 7
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count58
Aliphatic Atom Count 28
Aliphatic Bond Count 29
Aromatic Bond Count 0
Asymmetric Atom Count 5
Bond Count 59
Chain Atom Count 21
Chain Bond Count 21
Chiral Center Count 5
Ring Atom Count 7
Ring Bond Count 8
Rotatable Bond Count 9
Stereo Double Bond Count 1
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 3
Smallest Ring System Size 2

 






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