MCULE-1267917569-0
- InChIKey:
- SMILES:
- InChI:
- Formula:
- 1-Click Docking Predict the binding orientation and affinity of the ligand to a target.
- Toxicity checker Searching for substructures commonly found in toxic and promiscuous ligands.
- Property calculator Create a physicochemical property profile for the compound in a second.
- Similarity search Find analogs by similarity search.
- Substructure search Find analogs by substructure search.
Name | File |
---|---|
SDF | MCULE-1267917569-0.sdf |
SMILES | MCULE-1267917569-0.smiles |
Standard InChI | MCULE-1267917569-0.inchi |
InChIKey | MCULE-1267917569-0.txt |
Property | Value |
---|---|
Components | 1 |
Mass | 279.401 |
logP | 5.4023 |
H-bond acceptors | 1 |
H-bond donors | 0 |
Rotatable bonds | 2 |
PSA | 41.13 |
RO5 violations | 1 |
RO3 violations | 1 |
Refractivity | 87.884 |
Atoms | 37 |
Rings | 3 |
Heavy atoms | 20 |
Hydrogen atoms | 17 |
Heteroatoms | 2 |
N/O atoms | 1 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 0 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 0 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |