. 2024 Jul 11;67(14):11841–11867. doi: 10.1021/acs.jmedchem.4c00465

Table 4. Calculated Physicochemical Descriptors of DEG Ethyl Ester Ligand 14 and Probe 29 Isomers as Spirolactone and Zwitterion Forms by Chemoinformatic Tools.

compd.	MW (g/mol)^a	HBA^a	HBD^a	rotatable bonds^a	tPSA (Å²)^a
14	562.54	10	1	13	69.56
5/6-29 spirolactone	1077.12	15	3	25	161.93
5/6-29 zwitterion	1077.12	15	3	26	179.44

SwissADME.ch prediction by Swiss Institute of Bioinformatics.⁷¹