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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.96
Van der Waals volume 299.53
Polar Surface Area 95.03
Van der Waals Surface Area 469.76
Refractivity 89.75

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ELEMENTAL PROPERTIESExact Mass 347.137
Isotope Formula C18H21NO6
Dot Disconnected Formula C18H21NO6
Dot Disconnected Isotope Formula C18H21NO6
Composition C (62.24%), H (6.09%), N (4.03%), O (27.64%)
Isotope Composition C (62.24%), H (6.09%), N (4.03%), O (27.64%)
Donor Sites 2
Donor Count 2
Acceptor Sites 7
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count46
Aliphatic Atom Count 19
Aliphatic Bond Count 23
Aromatic Bond Count 6
Asymmetric Atom Count 5
Bond Count 50
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 5
Ring Atom Count 20
Ring Bond Count 24
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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