A quantitative structure–activity relationship (QSAR) study was performed to develop models those relate the structures of 13anti-cancer drugs to inhibit 50% of sensitive cell growth (pLD50). The aim of this paper is to establish a predictive model for pLD50 penetration using simple descriptors. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-31G* basis set for QSAR study of anti-cancer drugs was examined. The QSAR model developed contributed to a mechanistic understanding of the investigated biological effects. Multiple Linear Regressions (MLR) was employed to model the relationships between molecular descriptors and biological activities of molecules using stepwise method and genetic algorithm as variable selection tools. A multi-parametric equation containing maximum two descriptors at B3LYP/6-31G* method with good statistical qualities (R2 train=0.932, Ftrain=69.225, Q2 LOO=0.889,R2 adj=0.919,Q2 LGO=0.893) was obtained by Multiple Linear Regression using stepwise method. The accuracy of the proposed MLR model was illustrated using the following evaluation techniques: cross-validation, and Y-randomisation. The predictive ability of the model was found to be satisfactory and could be used for designing a similar group of .cancer drugs-anti