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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -1.34
Van der Waals volume 394.48
Polar Surface Area 139.98
Van der Waals Surface Area 639.05
Refractivity 102.8

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ELEMENTAL PROPERTIESExact Mass 426.225
Isotope Formula C22H34O8
Dot Disconnected Formula C22H34O8
Dot Disconnected Isotope Formula C22H34O8
Composition C (61.95%), H (8.04%), O (30.01%)
Isotope Composition C (61.95%), H (8.04%), O (30.01%)
Donor Sites 5
Donor Count 5
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count64
Aliphatic Atom Count 30
Aliphatic Bond Count 34
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 68
Chain Atom Count 13
Chain Bond Count 13
Chiral Center Count 12
Ring Atom Count 17
Ring Bond Count 21
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 3
Smallest Ring System Size 5

 






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