MCULE-3828606849
- 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-3828606849.sdf |
SMILES | MCULE-3828606849.smiles |
Standard InChI | MCULE-3828606849.inchi |
InChIKey | MCULE-3828606849.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-105712 | Chemical Block | Screening Library | 90 | As is | 267 mg |
Property | Value |
---|---|
Components | 1 |
Mass | 450.937 |
logP | 6.3179 |
H-bond acceptors | 5 |
H-bond donors | 1 |
Rotatable bonds | 5 |
PSA | 87.43 |
RO5 violations | 1 |
RO3 violations | 5 |
Refractivity | 130.742 |
Atoms | 50 |
Rings | 4 |
Heavy atoms | 31 |
Hydrogen atoms | 19 |
Heteroatoms | 7 |
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 | 2 |
Cis/trans stereo double bonds | 2 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |