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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.76
Van der Waals volume 289.02
Polar Surface Area 80.92
Van der Waals Surface Area 467.2
Refractivity 86.62

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ELEMENTAL PROPERTIESExact Mass 302.152
Isotope Formula C18H22O4
Dot Disconnected Formula C18H22O4
Dot Disconnected Isotope Formula C18H22O4
Composition C (71.5%), H (7.33%), O (21.17%)
Isotope Composition C (71.5%), H (7.33%), O (21.17%)
Donor Sites 4
Donor Count 4
Acceptor Sites 4
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count44
Aliphatic Atom Count 10
Aliphatic Bond Count 11
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 45
Chain Atom Count 10
Chain Bond Count 11
Chiral Center Count 2
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 0
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 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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