MCULE-3434485574-0
- 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.
-
2
MCULE-3953269041-0
- Component type: Unknown
-
1
MCULE-7234518759-0
- Component type: Unknown
Name | File |
---|---|
SDF | MCULE-3434485574-0.sdf |
SMILES | MCULE-3434485574-0.smiles |
Standard InChI | MCULE-3434485574-0.inchi |
InChIKey | MCULE-3434485574-0.txt |
Property | Value |
---|---|
Components | 3 |
Mass | 452.708 |
logP | 3.4309 |
H-bond acceptors | 7 |
H-bond donors | 5 |
Rotatable bonds | 2 |
PSA | 121.46 |
RO5 violations | 0 |
RO3 violations | 5 |
Refractivity | 112.4168 |
Atoms | 48 |
Rings | 3 |
Heavy atoms | 28 |
Hydrogen atoms | 20 |
Heteroatoms | 10 |
N/O atoms | 7 |
Inorganic atoms | 0 |
Halogen atoms | 3 |
Chiral centers | 1 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 1 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |