From: Ensemble completeness in conformer sampling: the case of small macrocycles
cpd | sequence | pKa | Molec. weight | logD | TPSA | # conf BEST | # conf PMM | # conf CONF |
---|---|---|---|---|---|---|---|---|
1 | Leu-Ala-Phe-C6 | 7.44 | 444.61 | 2.36 | 99.32 | 198 | 187 | 167 |
2 | (D)-Leu-Ala-Phe-C6 | 7.44 | 444.61 | 2.36 | 99.32 | 198 | 197 | 162 |
3 | Leu-Ala-Phe(NMe)-C6 | 6.70 | 458.64 | 2.68 | 90.54 | 199 | 198 | 155 |
4 | Leu-Ala-Phe-C6(NMe) | 7.24 | 458.64 | 2.50 | 90.54 | 200 | 197 | 163 |
5 | Leu(NMe)-Ala-Phe-C6 | 7.33 | 458.64 | 2.43 | 90.54 | 200 | 200 | 136 |
6 | Leu-Ala(NMe)-Phe-C6 | 7.19 | 458.64 | 2.27 | 90.54 | 200 | 195 | 196 |
7 | Leu-Ala-Phe-C2 | 6.39 | 388.50 | 1.89 | 99.33 | 200 | 60 | 181 |