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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.79
Van der Waals volume 281.63
Polar Surface Area 144.52
Van der Waals Surface Area 409.6
Refractivity 82.49

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ELEMENTAL PROPERTIESExact Mass 336.085
Isotope Formula C16H16O8
Dot Disconnected Formula C16H16O8
Dot Disconnected Isotope Formula C16H16O8
Composition C (57.14%), H (4.8%), O (38.06%)
Isotope Composition C (57.14%), H (4.8%), O (38.06%)
Donor Sites 5
Donor Count 5
Acceptor Sites 9
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count40
Aliphatic Atom Count 18
Aliphatic Bond Count 19
Aromatic Bond Count 6
Asymmetric Atom Count 3
Bond Count 41
Chain Atom Count 12
Chain Bond Count 13
Chiral Center Count 3
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 5
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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