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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.81
Van der Waals volume 370.42
Polar Surface Area 93.06
Van der Waals Surface Area 587.34
Refractivity 109.31

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ELEMENTAL PROPERTIESExact Mass 388.189
Isotope Formula C22H28O6
Dot Disconnected Formula C22H28O6
Dot Disconnected Isotope Formula C22H28O6
Composition C (68.02%), H (7.27%), O (24.71%)
Isotope Composition C (68.02%), H (7.27%), O (24.71%)
Donor Sites 2
Donor Count 2
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count56
Aliphatic Atom Count 22
Aliphatic Bond Count 22
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 56
Chain Atom Count 22
Chain Bond Count 22
Chiral Center Count 1
Ring Atom Count 6
Ring Bond Count 6
Rotatable Bond Count 9
Stereo Double Bond Count 1
Aliphatic Ring Count 0
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 1
Smallest Ring Size 6
Smallest Ring System Size 1

 






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