MCULE-8415026984
- 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.
-
1
MCULE-9237101530
- Component type: Main
-
2
MCULE-6647815245
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-8415026984.sdf |
SMILES | MCULE-8415026984.smiles |
Standard InChI | MCULE-8415026984.inchi |
InChIKey | MCULE-8415026984.txt |
Property | Value |
---|---|
Components | 3 |
Mass | 514.522 |
logP | 1.1655 |
H-bond acceptors | 13 |
H-bond donors | 6 |
Rotatable bonds | 8 |
PSA | 203.16 |
RO5 violations | 3 |
RO3 violations | 5 |
Refractivity | 129.8509 |
Atoms | 70 |
Rings | 3 |
Heavy atoms | 36 |
Hydrogen atoms | 34 |
Heteroatoms | 13 |
N/O atoms | 13 |
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 |