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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.03
Van der Waals volume 348.14
Polar Surface Area 156.91
Van der Waals Surface Area 514.95
Refractivity 102.82

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ELEMENTAL PROPERTIESExact Mass 416.111
Isotope Formula C21H20O9
Dot Disconnected Formula C21H20O9
Dot Disconnected Isotope Formula C21H20O9
Composition C (60.58%), H (4.84%), O (34.58%)
Isotope Composition C (60.58%), H (4.84%), O (34.58%)
Donor Sites 6
Donor Count 6
Acceptor Sites 10
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 14
Aliphatic Bond Count 16
Aromatic Bond Count 17
Asymmetric Atom Count 5
Bond Count 53
Chain Atom Count 8
Chain Bond Count 10
Chiral Center Count 5
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
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.