Table 3.

Predicted physiochemical parameters of the four dioxolo-derivatives as potent SARS-CoV-2 main protease (M^pro) inhibitors and their different structural descriptors.

MolPort code	miLog Pa	TPSAb	nONc	nOHNHd	nviolation	Nrotbe	MolVolf	MWtg	%ABSh
MolPort-004-849-765	2.38	104.37	9	2	0	4	393.88	499.36	72.9%
MolPort-000-708-794	1.43	163.43	13	3	2	7	461.20	568.63	52.6%
MolPort-002-513-915	2.12	130.67	11	2	1	7	437.32	492.52	63.9%
MolPort-000-702-646	1.48	163.43	13	3	2	7	470.49	562.60	52.6%

^aLogarithm of partition coefficient between n-octanol and water (miLogP).

^bTopological polar surface area (TPSA).

^cNumber of hydrogen bond acceptors (nON).

^dNumber of hydrogen bond donors (nOHNH).

^eNumber of rotatable bonds (nrotb).

^fMolecular volume (Mol Vol).

^gMolecular weight (MWt).

^h%ABS = 109 − [0.345× TPSA] (Zhao et al., 2002).