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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.04
Van der Waals volume 290.86
Polar Surface Area 74.8
Van der Waals Surface Area 463.19
Refractivity 88.54

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ELEMENTAL PROPERTIESExact Mass 331.142
Isotope Formula C18H21NO5
Dot Disconnected Formula C18H21NO5
Dot Disconnected Isotope Formula C18H21NO5
Composition C (65.24%), H (6.39%), N (4.23%), O (24.14%)
Isotope Composition C (65.24%), H (6.39%), N (4.23%), O (24.14%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count45
Aliphatic Atom Count 18
Aliphatic Bond Count 22
Aromatic Bond Count 6
Asymmetric Atom Count 4
Bond Count 49
Chain Atom Count 4
Chain Bond Count 4
Chiral Center Count 4
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.