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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.7
Van der Waals volume 446.56
Polar Surface Area 66.95
Van der Waals Surface Area 714.15
Refractivity 165.56

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ELEMENTAL PROPERTIESExact Mass 471.252
Isotope Formula C29H33N3O3
Dot Disconnected Formula C29H33N3O3
Dot Disconnected Isotope Formula C29H33N3O3
Composition C (73.86%), H (7.05%), N (8.91%), O (10.18%)
Isotope Composition C (73.86%), H (7.05%), N (8.91%), O (10.18%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count68
Aliphatic Atom Count 20
Aliphatic Bond Count 24
Aromatic Bond Count 16
Asymmetric Atom Count 4
Bond Count 73
Chain Atom Count 8
Chain Bond Count 9
Chiral Center Count 4
Ring Atom Count 27
Ring Bond Count 31
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 2
Fused Ring Count 6
Hetero Ring Count 4
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 3

 






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