Daunomycin (or daunorubicin) and adriamycin (or doxorubicin or 14-hydroxydaunomycin) are well known anti-cancer agents .They are drugs used in cancer chemotherapy. They are anthracycline antibiotics and they are commonly used in the treatment of a wide range of cancers. In this report, Molecular geometries of the anti-cancer drug molecules adriamycin and daunomycin were optimized using the B3LYP and HF levels at 6-31G* basis set, then this results were compared with experimental values and Some physicochemical properties such as: Dipole Moment (DM), Gibbs free energies of solvation (
G (solvation)) of drugs were investigated using computational methods.