Background: Apoptosis is an energy-required programmed cell death process that is vital for normal homeostasis. This is because aged, malfunctioning, and genetically deficient cells such as cancer cells are eliminated through this process to avoid any abnormality in the function of the body system. Earlier, we have reported that the Lipophilic hexane fraction of crude ethanolic extract (HF-CEE) of Moringa oleifera seeds inhibited MCF7 breast cancer cell growth. Objectives: The aims of this study are to identify the esters responsible for HF-CEE cytotoxicity and to determine the ability of the compound to trigger Bax and p53 apoptotic proteins. Materials and Methods: Gas chromatography–mass spectrometry (GC-MS) analysis of the HF-CEE was performed. Methyl elaidate, the major compound identified, was molecularly docked with Bax and MDM2 (p53 inhibitor) using AutoDock 4.2. Drug suitability of methyl elaidate was determined by the rule of “5.” Results: Eleven different esters were identified in HF-CEE by GC-MS. Methyl elaidate was the major anticancer agent among the esters. Methyl elaidate bound with Bax and MDM2 at their active sites that can trigger apoptosis in cancer cells. Finally, methyl elaidate has potential drug properties according to the rule of “5.” Conclusion: Methyl elaidate of HF-CEE could be responsible for its anticancer activity and it is a potential apoptotic agent.