rmoretti Staff Lv 1
Molecular Weight (max 2000 pts): Penalizes larger (over 630 Da) small molecules.
Number of Rotatable Bonds (max 1000 pts): Penalizes very flexible small molecules. (Click "Show" to highlight rotatable bonds.) Bonds in rings don't count as "rotatable".
Ligand Substructures (max 1000 pts): Penalizes substructures which either occur rarely in drug like molecules, or were over-represented in previous rounds:
- Peroxides
- Nitro and nitroso groups
- Thiols
- Quaternary amines
- Amidines </ul> Synthetic Accessibility (max 1000 pts): Penalizes compounds which are harder to make. (Click "Show" to show troublesome areas of the molecule.) Ligand Hydrogen Bond Acceptors (max 1000 pts): Penalizes compounds with too many (14 or more) hydrogen bond acceptors. Ligand Hydrogen Bond Donors (max 1000 pts): Penalizes compounds with too many (7 or more) hydrogen bond donors. Ligand cLogP (max 1000 pts): Penalizes compounds which are too hydrophobic.