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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2
Van der Waals volume 347.11
Polar Surface Area 89.52
Van der Waals Surface Area 556.4
Refractivity 103.22

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ELEMENTAL PROPERTIESExact Mass 412.116
Isotope Formula C22H20O8
Dot Disconnected Formula C22H20O8
Dot Disconnected Isotope Formula C22H20O8
Composition C (64.07%), H (4.89%), O (31.04%)
Isotope Composition C (64.07%), H (4.89%), O (31.04%)
Donor Sites 0
Donor Count 0
Acceptor Sites 9
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 18
Aliphatic Bond Count 22
Aromatic Bond Count 12
Asymmetric Atom Count 3
Bond Count 54
Chain Atom Count 8
Chain Bond Count 9
Chiral Center Count 3
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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