Department of Mathematics and Natural Sciences, College of Sciences and Human Studies, Prince Mohammad Bin Fahd University, Al Khobar 31952, Kingdom of Saudi Arabia Department of Mathematics and Natural Sciences, College of Sciences and Human Studies, Deanship of Research, Prince Mohammad Bin Fahd University, Al Khobar 31952, Kingdom of Saudi Arabia E-mail: aparnadasam@gmail.com, bimalbanik10@gmail.com; bbanik@pmu.edu.sa Manuscript received online 20 October 2020, revised and accepted 31 November 2020 This research has aimed to analyze the geometry and dipole moment (��) of ��-lactams by theoretical calculations and to in��vestigate its relationship with anticancer activity. The semi-empirical quantum mechanical method (AM1, PM3, and MNDO) has been performed for the dipole moment calculation of five lactams. To the best of our knowledge, this is the first report on the relationship between dipole moment and anticancer activities of ��-lactams. Notably, the active compounds have shown a significantly higher dipole moment value (ranging from 5.12 D to 4.3 D) compared to inactive compounds (below 3.4 D). These data indicate that dipole moment data may be a useful parameter for the realization and prediction of novel anticancer ��- lactams. Along with the dipole moment data, other physicochemical parameters of ��-lactams are calculated using density func��tional theory (DFT).