As for C16G0 (see Section 3.2), multiscale molecular simulations carried out in a solvated environment containing 150 mM NaCl anticipated the aggregation of both new molecules in spherical micelles (Figure 10b), with Dm values of 6.3 ± 0.1 and 5.8 ± 0.2 nm for C16SPD, and C16SPM, respectively, and Nagg decreasing in the order (C16G0 (16) >) C16SPD (13) > C16SPM (10). Evidently, the C16 alkyl chain is optimized for the G0 head and is less effective in packing the longer (SPD) and/or more charged SPM ligands. As a consequence of the decrease in Nagg, the predicted self-assembled dendrimers electrostatic potential Ψ also decreased in the same order (172.4, 153.3, and 144.6 mV), resulting in the corresponding z-potential values of 50.2, 45.1, and 41.8 mV, respectively. DLS confirmed the modeling data, with Dm and ζ-potential values of 6.6 ± 0.2 nm and +44.0 ± 1.7 mV for C16SPD and 6.2 ± 0.1 nm and +40.5 ± 0.9 mV for C16SPM, respectively.