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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -1.23
Van der Waals volume 267.99
Polar Surface Area 145.91
Van der Waals Surface Area 413.21
Refractivity 73.37

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ELEMENTAL PROPERTIESExact Mass 328.079
Isotope Formula C14H16O9
Dot Disconnected Formula C14H16O9
Dot Disconnected Isotope Formula C14H16O9
Composition C (51.22%), H (4.91%), O (43.86%)
Isotope Composition C (51.22%), H (4.91%), O (43.86%)
Donor Sites 5
Donor Count 5
Acceptor Sites 9
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count39
Aliphatic Atom Count 17
Aliphatic Bond Count 19
Aromatic Bond Count 6
Asymmetric Atom Count 5
Bond Count 41
Chain Atom Count 9
Chain Bond Count 9
Chiral Center Count 5
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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