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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.15
Van der Waals volume 270.35
Polar Surface Area 65.13
Van der Waals Surface Area 423.58
Refractivity 77.23

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ELEMENTAL PROPERTIESExact Mass 304.131
Isotope Formula C17H20O5
Dot Disconnected Formula C17H20O5
Dot Disconnected Isotope Formula C17H20O5
Composition C (67.09%), H (6.62%), O (26.29%)
Isotope Composition C (67.09%), H (6.62%), O (26.29%)
Donor Sites 0
Donor Count 0
Acceptor Sites 5
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count42
Aliphatic Atom Count 22
Aliphatic Bond Count 25
Aromatic Bond Count 0
Asymmetric Atom Count 6
Bond Count 45
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 6
Ring Atom Count 14
Ring Bond Count 17
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 3
Smallest Ring System Size 4

 






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