A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core

Table 4

Observed and calculated log(mu) values.

Molecule	Exp log(𝜇)^a	Calculated log(𝜇)^bZINDO/1	Calculated log(𝜇)^cDFT
1	−1.28	−1.32	−1.39
2	−0.14	−0.37	0.03
3	−0.95	−0.83	−1.06
4	−0.28	−0.21	−0.35
5	0.57	0.43	0.70
6	0.2	0.07	0.25
7	−1.14	−1.19	−0.92
8	−0.79	−0.70	−0.89
9	0.39	0.69	0.35
10	−0.61	−0.43	−0.49
11	−0.52	−0.45	−0.46
12	0.07	−0.02	−0.06
13	−0.55	−0.63	−0.52
14	−0.29	−0.31	−0.28
15	1.66	1.60	1.61
16	0.72	0.72	0.54

^aReference [89]. ^bWith (17). ^cWith (18).