Core electron binding energy shifts (ΔCEBEs) of carbon atoms calculated with the semi-empirical Hydrogenic Atoms in Molecules, version 3, method were shown to serve as a useful descriptor for structure activity relationship analysis of 12 neolignans studied. Using five selected ΔCEBEs of carbon atoms in the two phenyl rings of the compounds, the compounds were well separated by pattern recognition methods such as principal component analysis and SIMCA.