The physicochemical properties of paclitaxel esters of malic acid are studied. Novel taxol (paclitaxel) prodrugs of ester-linked series compounds have been evaluated using Hartree Fock (HF) and Density Functional Theory (DFT) calculations. Our investigation include: Some physicochemical properties of malic acid-paclitaxel conjugates, such as Gibbs free energy of solvation (
Gsolvation) and Dipole Moment (DM) of prodrugs, beside some properties such as partition coefficient, polarizibility, refractivity, hydration energy and etc. Our results indicate that the malic acid-paclitaxel mentioned above can be used to improve anti cancer activity and water-solubility of paclitaxel.