Electronic structure evaluation through quantum chemical descriptors of 17β-aminoestrogens with an anticoagulant effect

► The electronic structure of 17β-aminoestrogens contributes to understand the biological activity. ► The quantum chemical descriptors allow identifying the reactive sites of 17β-aminoestrogens. ► 17β-aminoestrogens are more exposed to electrophilic/nucleophilic attacks than the estrone.