NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.15
Van der Waals volume 373.66
Polar Surface Area 186.37
Van der Waals Surface Area 561.8
Refractivity 104.77

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ELEMENTAL PROPERTIESExact Mass 450.116
Isotope Formula C21H22O11
Dot Disconnected Formula C21H22O11
Dot Disconnected Isotope Formula C21H22O11
Composition C (56%), H (4.92%), O (39.08%)
Isotope Composition C (56%), H (4.92%), O (39.08%)
Donor Sites 7
Donor Count 7
Acceptor Sites 12
Acceptor Count 11


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 20
Aliphatic Bond Count 23
Aromatic Bond Count 12
Asymmetric Atom Count 7
Bond Count 57
Chain Atom Count 10
Chain Bond Count 12
Chiral Center Count 7
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
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.