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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.19
Van der Waals volume 405.18
Polar Surface Area 59.06
Van der Waals Surface Area 643.51
Refractivity 120.89

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ELEMENTAL PROPERTIESExact Mass 400.261
Isotope Formula C25H36O4
Dot Disconnected Formula C25H36O4
Dot Disconnected Isotope Formula C25H36O4
Composition C (74.96%), H (9.06%), O (15.98%)
Isotope Composition C (74.96%), H (9.06%), O (15.98%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count65
Aliphatic Atom Count 29
Aliphatic Bond Count 30
Aromatic Bond Count 0
Asymmetric Atom Count 4
Bond Count 66
Chain Atom Count 17
Chain Bond Count 17
Chiral Center Count 4
Ring Atom Count 12
Ring Bond Count 13
Rotatable Bond Count 7
Stereo Double Bond Count 3
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 11
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.