ChemAxon 587f88acea

27-01-2006 20:03:39

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


ChemAxon efa1591b5a

30-01-2006 14:12:31

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, you may find it useful. If you decide to make a custom implementation we are happy to assist you in your work.