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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.44
Van der Waals volume 197.52
Polar Surface Area 75.99
Van der Waals Surface Area 297.67
Refractivity 56.09

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ELEMENTAL PROPERTIESExact Mass 226.084
Isotope Formula C11H14O5
Dot Disconnected Formula C11H14O5
Dot Disconnected Isotope Formula C11H14O5
Composition C (58.4%), H (6.24%), O (35.36%)
Isotope Composition C (58.4%), H (6.24%), O (35.36%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count30
Aliphatic Atom Count 16
Aliphatic Bond Count 17
Aromatic Bond Count 0
Asymmetric Atom Count 3
Bond Count 31
Chain Atom Count 7
Chain Bond Count 7
Chiral Center Count 3
Ring Atom Count 9
Ring Bond Count 10
Rotatable Bond Count 3
Stereo Double Bond Count 0
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 5
Smallest Ring System Size 2

 






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