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DocumentationIdentifier: MM170722
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM170722 |
| SMILES |
C#CC(=O)C#CCC=C
|
| InChIKey |
VKHWEDDHUXJHPU-UHFFFAOYSA-N
|
| MW [Da] |
118.14
Automatically obtained from RDkit software. |
| LogP |
0.77
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
N/A |
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
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| Tanimoto metric | 0.9143 |
|---|---|
| Cosine metric | 0.9562 |
| Dice metric | 0.9552 |
| MW: | 132.16 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.16 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Tanimoto metric | 0.8421 |
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| Cosine metric | 0.9177 |
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||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
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| LogP: | 1.16 |
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|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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MM106469
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| Tanimoto metric | 0.7813 |
|---|---|
| Cosine metric | 0.8839 |
| Dice metric | 0.8772 |
| MW: | 108.14 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
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| LogP: | 1.15 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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+274 more
