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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.66
Van der Waals volume 312.51
Polar Surface Area 45.25
Van der Waals Surface Area 489.25
Refractivity 103.98

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ELEMENTAL PROPERTIESExact Mass 333.173
Isotope Formula C22H23NO2
Dot Disconnected Formula C22H23NO2
Dot Disconnected Isotope Formula C22H23NO2
Composition C (79.25%), H (6.95%), N (4.2%), O (9.6%)
Isotope Composition C (79.25%), H (6.95%), N (4.2%), O (9.6%)
Donor Sites 2
Donor Count 2
Acceptor Sites 2
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count48
Aliphatic Atom Count 12
Aliphatic Bond Count 13
Aromatic Bond Count 15
Asymmetric Atom Count 1
Bond Count 51
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 1
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 3
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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