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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.49
Van der Waals volume 374.37
Polar Surface Area 173.98
Van der Waals Surface Area 567.36
Refractivity 107.58

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ELEMENTAL PROPERTIESExact Mass 446.121
Isotope Formula C22H22O10
Dot Disconnected Formula C22H22O10
Dot Disconnected Isotope Formula C22H22O10
Composition C (59.19%), H (4.97%), O (35.84%)
Isotope Composition C (59.19%), H (4.97%), O (35.84%)
Donor Sites 6
Donor Count 6
Acceptor Sites 11
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 20
Aliphatic Bond Count 23
Aromatic Bond Count 12
Asymmetric Atom Count 6
Bond Count 57
Chain Atom Count 12
Chain Bond Count 13
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.