Stereoisomery

I'm trying to determine molecular descriptors to six diasteromeric molecules (see atachment), because I'd like to predice their retention time in reverse liquid chromatography.





I have drawn the molecular structure indicating the type of bond (upper or down) and I have obtained the same values for all molecular descriptors.





Shouldn't some descriptors be different when I compare diasteromeric molecules?.





Many Thanks





Rosario

Dear Rosario,





molecular descriptors currently available in JChem are topology based, which means that they do not take stereo-chemistry into accont, thus they should not differ for stereo isomers.





Are you aware of a descriptor which would suit your needs? We may consider implementing it in the future.





It is also possible to implement your own descriptor and integrate it into JChem as a plug&play module, one example can be found at http://www.chemaxon.com/forum/ftopic352.html, you may find it useful. If you decide to make a custom implementation we are happy to assist you in your work.





Regards,


Miklos