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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.08
Van der Waals volume 368.53
Polar Surface Area 197.37
Van der Waals Surface Area 550.47
Refractivity 111.75

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ELEMENTAL PROPERTIESExact Mass 458.085
Isotope Formula C22H18O11
Dot Disconnected Formula C22H18O11
Dot Disconnected Isotope Formula C22H18O11
Composition C (57.65%), H (3.96%), O (38.4%)
Isotope Composition C (57.65%), H (3.96%), O (38.4%)
Donor Sites 8
Donor Count 8
Acceptor Sites 11
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count51
Aliphatic Atom Count 15
Aliphatic Bond Count 18
Aromatic Bond Count 18
Asymmetric Atom Count 2
Bond Count 54
Chain Atom Count 11
Chain Bond Count 13
Chiral Center Count 2
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 1
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 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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