Table 1.

Library of natural and synthetic phenolic compounds used in this study along with its antibacterial activities

Compound s. no.	Ki (µM)*	pKi	Predicted value	Residual value
1a	0.85	0.071	0.014	− 0.057
2	10.8	− 1.033	− 1.106	− 0.073
3	0.85	0.071	0.244	0.173
4a	10.3	− 1.013	− 0.617	0.396
5	10.5	− 1.021	− 0.882	0.139
6a	0.84	0.076	− 0.065	− 0.141
6b	0.71	0.149	− 0.109	− 0.258
7a	11.8	− 1.072	− 0.737	0.335
8	0.91	0.041	0.06	0.019
9	10.5	− 1.021	− 1.119	− 0.098
10a	0.99	0.004	− 0.373	− 0.377
11	0.82	0.086	0.055	− 0.031
12	0.80	0.097	0.199	0.102
13	0.85	0.071	0.14	0.069
14	12.2	− 1.086	− 0.968	0.118
15	0.80	0.097	− 0.016	− 0.113
16a	1.27	− 0.104	− 0.124	− 0.02
17	1.78	− 0.25	− 0.375	− 0.125
18	1.16	− 0.064	0.035	0.099
19a	11.0	− 1.041	− 1.218	− 0.177
20	12.3	− 1.09	− 0.964	0.126
21	11.6	− 1.064	− 1.069	− 0.005

a = compounds values taken in the training and test set of 3D-MLR QSAR model

*Against Rv1284

^aTest set compound of the 3D-QSAR model