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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.41
Van der Waals volume 354.69
Polar Surface Area 167.91
Van der Waals Surface Area 530.35
Refractivity 103.79

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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 7
Donor Count 7
Acceptor Sites 10
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count52
Aliphatic Atom Count 18
Aliphatic Bond Count 21
Aromatic Bond Count 12
Asymmetric Atom Count 6
Bond Count 55
Chain Atom Count 10
Chain Bond Count 11
Chiral Center Count 6
Ring Atom Count 20
Ring Bond Count 22
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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