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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.29
Van der Waals volume 220.35
Polar Surface Area 35.53
Van der Waals Surface Area 353.79
Refractivity 65.81

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ELEMENTAL PROPERTIESExact Mass 232.11
Isotope Formula C14H16O3
Dot Disconnected Formula C14H16O3
Dot Disconnected Isotope Formula C14H16O3
Composition C (72.39%), H (6.94%), O (20.66%)
Isotope Composition C (72.39%), H (6.94%), O (20.66%)
Donor Sites 0
Donor Count 0
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count33
Aliphatic Atom Count 11
Aliphatic Bond Count 12
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 34
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 1
Ring Atom Count 9
Ring Bond Count 10
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
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.