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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.04
Van der Waals volume 552.2
Polar Surface Area 99.38
Van der Waals Surface Area 885
Refractivity 167.07

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ELEMENTAL PROPERTIESExact Mass 562.329
Isotope Formula C35H46O6
Dot Disconnected Formula C35H46O6
Dot Disconnected Isotope Formula C35H46O6
Composition C (74.7%), H (8.24%), O (17.06%)
Isotope Composition C (74.7%), H (8.24%), O (17.06%)
Donor Sites 4
Donor Count 4
Acceptor Sites 6
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count87
Aliphatic Atom Count 29
Aliphatic Bond Count 32
Aromatic Bond Count 12
Asymmetric Atom Count 4
Bond Count 90
Chain Atom Count 21
Chain Bond Count 22
Chiral Center Count 4
Ring Atom Count 20
Ring Bond Count 22
Rotatable Bond Count 8
Stereo Double Bond Count 2
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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