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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.48
Van der Waals volume 423.53
Polar Surface Area 57.53
Van der Waals Surface Area 658.95
Refractivity 128.41

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ELEMENTAL PROPERTIESExact Mass 422.282
Isotope Formula C28H38O3
Dot Disconnected Formula C28H38O3
Dot Disconnected Isotope Formula C28H38O3
Composition C (79.58%), H (9.06%), O (11.36%)
Isotope Composition C (79.58%), H (9.06%), O (11.36%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count69
Aliphatic Atom Count 31
Aliphatic Bond Count 35
Aromatic Bond Count 0
Asymmetric Atom Count 6
Bond Count 73
Chain Atom Count 9
Chain Bond Count 9
Chiral Center Count 6
Ring Atom Count 22
Ring Bond Count 26
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 5

 






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