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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.37
Van der Waals volume 264.35
Polar Surface Area 64.99
Van der Waals Surface Area 424.75
Refractivity 80.64

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ELEMENTAL PROPERTIESExact Mass 300.1
Isotope Formula C17H16O5
Dot Disconnected Formula C17H16O5
Dot Disconnected Isotope Formula C17H16O5
Composition C (67.99%), H (5.37%), O (26.64%)
Isotope Composition C (67.99%), H (5.37%), O (26.64%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count38
Aliphatic Atom Count 10
Aliphatic Bond Count 12
Aromatic Bond Count 12
Asymmetric Atom Count 1
Bond Count 40
Chain Atom Count 6
Chain Bond Count 7
Chiral Center Count 1
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 1
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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