Table 5.
Physicochemical descriptor calculated by QikProp simulation.
| Lead Ligands | MW (g/mol) a | HB-D b | HB-A c | Rotable Bonds | Total SASA d | MV (Å3) e | PSA f |
|---|---|---|---|---|---|---|---|
| DR16 | 299.301 | 2.00 | 3.75 | 4 | 572.656 | 962.958 | 64.577 |
| DR16.1 | 434.423 | 4.00 | 7.00 | 7 | 766.121 | 1329.078 | 121.927 |
a Molecular Weight. Range 95% of drugs (130.0–725.0). b Estimated number of H-bond that would be donated by the solute to water molecules in an aqueous solution. Values are averages over a number of conformations, so they can be non-integer. Range 95% of drugs (0.0–6.0). c Estimated number of H-bond that would be accepted by the solute to water molecules in an aqueous solution. Values are averages over a number of conformations, so they can be non-integer. Range 95% of drugs (2.0–20.0). d Total Solvent Accessible Surface Area (SASA). Range 95% of drugs (300.0–1000.0). e Total solvent-accessible volume in cubic Å3 using in a probe with radius of 1.4 Å. Range 95% of drugs (500.0–2000.0). f Van de Waals surface area of polar nitrogen and oxygen atoms. Range 95% of drugs (7.0–200.0). All predictions are based in a data set of 1712 drugs.