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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.91
Van der Waals volume 404.51
Polar Surface Area 164.37
Van der Waals Surface Area 618.36
Refractivity 120.1

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ELEMENTAL PROPERTIESExact Mass 498.116
Isotope Formula C25H22O11
Dot Disconnected Formula C25H22O11
Dot Disconnected Isotope Formula C25H22O11
Composition C (60.24%), H (4.45%), O (35.31%)
Isotope Composition C (60.24%), H (4.45%), O (35.31%)
Donor Sites 5
Donor Count 5
Acceptor Sites 11
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count58
Aliphatic Atom Count 20
Aliphatic Bond Count 24
Aromatic Bond Count 17
Asymmetric Atom Count 5
Bond Count 63
Chain Atom Count 8
Chain Bond Count 10
Chiral Center Count 5
Ring Atom Count 28
Ring Bond Count 31
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 3
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 3
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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