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

Table 9

Observed and calculated log(delta) values.

Molecule	Exp log(delta)^a	Calculated log(delta)^b DFT
1	0.41	0.40
2	2.74	2.68
3	1.77	2.16
4	1.89	1.50
5	2.17	2.09
6	2.76	2.39
7	0.59	0.89
8	0.62	0.74
9	2.79	2.85
10	1.89	1.98
11	0.91	0.88
12	2.41	2.24
13	1.57	1.81
14	−1.6	−1.75
15	−0.52	−0.41
16	−0.85	−0.89

^aReference [89]. ^bWith (19).