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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.2
Van der Waals volume 356.76
Polar Surface Area 46.15
Van der Waals Surface Area 600.66
Refractivity 103.92

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ELEMENTAL PROPERTIESExact Mass 372.194
Isotope Formula C22H28O5
Dot Disconnected Formula C22H28O5
Dot Disconnected Isotope Formula C22H28O5
Composition C (70.94%), H (7.58%), O (21.48%)
Isotope Composition C (70.94%), H (7.58%), O (21.48%)
Donor Sites 0
Donor Count 0
Acceptor Sites 5
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count55
Aliphatic Atom Count 15
Aliphatic Bond Count 17
Aromatic Bond Count 12
Asymmetric Atom Count 4
Bond Count 57
Chain Atom Count 10
Chain Bond Count 12
Chiral Center Count 4
Ring Atom Count 17
Ring Bond Count 17
Rotatable Bond Count 6
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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