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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.67
Van der Waals volume 239.61
Polar Surface Area 63.6
Van der Waals Surface Area 365.66
Refractivity 68.9

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ELEMENTAL PROPERTIESExact Mass 262.121
Isotope Formula C15H18O4
Dot Disconnected Formula C15H18O4
Dot Disconnected Isotope Formula C15H18O4
Composition C (68.68%), H (6.92%), O (24.4%)
Isotope Composition C (68.68%), H (6.92%), O (24.4%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count37
Aliphatic Atom Count 19
Aliphatic Bond Count 21
Aromatic Bond Count 0
Asymmetric Atom Count 4
Bond Count 39
Chain Atom Count 6
Chain Bond Count 6
Chiral Center Count 4
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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