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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.18
Van der Waals volume 296.12
Polar Surface Area 149.07
Van der Waals Surface Area 437.77
Refractivity 79.18

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ELEMENTAL PROPERTIESExact Mass 346.126
Isotope Formula C15H22O9
Dot Disconnected Formula C15H22O9
Dot Disconnected Isotope Formula C15H22O9
Composition C (52.02%), H (6.4%), O (41.58%)
Isotope Composition C (52.02%), H (6.4%), O (41.58%)
Donor Sites 6
Donor Count 6
Acceptor Sites 9
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count46
Aliphatic Atom Count 24
Aliphatic Bond Count 26
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 48
Chain Atom Count 9
Chain Bond Count 10
Chiral Center Count 9
Ring Atom Count 15
Ring Bond Count 16
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
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 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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