P-503191624
- 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 | P-503191624.sdf |
SMILES | P-503191624.smiles |
Standard InChI | P-503191624.inchi |
InChIKey | P-503191624.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-503191624 | Innovapharm | Virtual Screening Compounds | 90 | by synthesis |
Property | Value |
---|---|
Components | 1 |
Mass | 395.833 |
logP | 4.6701 |
H-bond acceptors | 5 |
H-bond donors | 1 |
Rotatable bonds | 8 |
PSA | 64.63 |
RO5 violations | 0 |
RO3 violations | 5 |
Refractivity | 108.1442 |
Atoms | 46 |
Rings | 3 |
Heavy atoms | 28 |
Hydrogen atoms | 18 |
Heteroatoms | 6 |
N/O atoms | 5 |
Inorganic atoms | 0 |
Halogen atoms | 1 |
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 |