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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.19
Van der Waals volume 406.25
Polar Surface Area 100.9
Van der Waals Surface Area 628.48
Refractivity 120.66

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ELEMENTAL PROPERTIESExact Mass 426.204
Isotope Formula C25H30O6
Dot Disconnected Formula C25H30O6
Dot Disconnected Isotope Formula C25H30O6
Composition C (70.4%), H (7.09%), O (22.51%)
Isotope Composition C (70.4%), H (7.09%), O (22.51%)
Donor Sites 2
Donor Count 2
Acceptor Sites 8
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count61
Aliphatic Atom Count 25
Aliphatic Bond Count 26
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 62
Chain Atom Count 21
Chain Bond Count 21
Chiral Center Count 1
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 10
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 2

 






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