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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.23
Van der Waals volume 260.54
Polar Surface Area 44.81
Van der Waals Surface Area 438.22
Refractivity 78.4

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ELEMENTAL PROPERTIESExact Mass 275.163
Isotope Formula C15H21N3O2
Dot Disconnected Formula C15H21N3O2
Dot Disconnected Isotope Formula C15H21N3O2
Composition C (65.43%), H (7.69%), N (15.26%), O (11.62%)
Isotope Composition C (65.43%), H (7.69%), N (15.26%), O (11.62%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count41
Aliphatic Atom Count 14
Aliphatic Bond Count 16
Aromatic Bond Count 6
Asymmetric Atom Count 2
Bond Count 43
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 2
Ring Atom Count 12
Ring Bond Count 14
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
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.