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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.77
Van der Waals volume 361.67
Polar Surface Area 101.91
Van der Waals Surface Area 590.81
Refractivity 107.72

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ELEMENTAL PROPERTIESExact Mass 418.126
Isotope Formula C21H22O9
Dot Disconnected Formula C21H22O9
Dot Disconnected Isotope Formula C21H22O9
Composition C (60.28%), H (5.3%), O (34.42%)
Isotope Composition C (60.28%), H (5.3%), O (34.42%)
Donor Sites 1
Donor Count 1
Acceptor Sites 10
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count52
Aliphatic Atom Count 14
Aliphatic Bond Count 15
Aromatic Bond Count 17
Asymmetric Atom Count 0
Bond Count 54
Chain Atom Count 14
Chain Bond Count 15
Chiral Center Count 0
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 0
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 1
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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