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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.06
Van der Waals volume 330.61
Polar Surface Area 86.99
Van der Waals Surface Area 526.65
Refractivity 101.87

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ELEMENTAL PROPERTIESExact Mass 356.162
Isotope Formula C21H24O5
Dot Disconnected Formula C21H24O5
Dot Disconnected Isotope Formula C21H24O5
Composition C (70.77%), H (6.79%), O (22.45%)
Isotope Composition C (70.77%), H (6.79%), O (22.45%)
Donor Sites 3
Donor Count 3
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 16
Aliphatic Bond Count 17
Aromatic Bond Count 11
Asymmetric Atom Count 1
Bond Count 52
Chain Atom Count 12
Chain Bond Count 12
Chiral Center Count 1
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 3
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 3
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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