Molecular Docking and Dynamic Simulation Revealed the Potential Inhibitory Activity of Opioid Compounds Targeting the Main Protease of SARS-CoV-2

Table 3

Physicochemical properties and lipophilicity of the opioid compounds (1-15).

Physicochemical properties
Compound	Lipophilicity consensus Log	MW^i	HA^ii	AHA^iii	Rot. bond	HB acc.	HB don.	MR^iv	TPSA^v (A^2)	^viABS
1	2.20	369.41	27	6	4	6	0	101.48	65.07	86.55
2	1.42	285.34	21	6	0	4	2	82.27	52.93	90.74
3	3.16	277.34	17	6	0	1	1	75.09	12.03	104.84
4	1.28	327.37	24	6	1	5	2	92.12	70.00	84.85
5	1.76	287.35	21	6	0	4	2	82.74	52.93	90.74
6	1.09	271.31	20	6	0	4	3	77.37	61.72	87.71
7	1.75	299.36	22	6	1	4	1	86.74	41.93	94.53
8	2.12	313.39	23	6	2	4	1	91.55	41.93	94.53
9	1.64	398.50	29	6	4	6	1	83.02	54.40	90.23
10	7.13	299.32	22	6	1	4	2	116.56	70.00	84.85
11	2.47	267.32	20	12	0	3	2	82.86	43.70	93.92
12	2.53	247.33	18	6	4	3	0	75.73	29.54	98.81
13	2.60	263.38	19	6	4	3	1	78.18	32.70	97.72
14	2.97	257.37	19	6	0	2	1	82.01	23.47	100.90
15	3.36	271.40	20	6	1	2	0	86.48	12.47	104.69

MWⁱ: molecular weight (g/mol); HAⁱⁱ: heavy atoms; AHAⁱⁱⁱ: aromatic heavy atoms; MR^1v: molar refractivity; TPSA^v: topological polar surface area; %ABS^vi: absorption percentage.