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DocumentationIdentifier: MM112791
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM112791 |
| SMILES |
COCCC(O)C=O
|
| InChIKey |
FWCORYXWACXXIY-UHFFFAOYSA-N
|
| MW [Da] |
118.13
Automatically obtained from RDkit software. |
| LogP |
-0.42
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 | 0.8235 |
|---|---|
| Cosine metric | 0.9075 |
| Dice metric | 0.9032 |
| MW: | 132.16 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | -0.03 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Cosine metric | 0.8881 |
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| MW: | 146.19 |
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|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 0.36 |
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| AI: | 0
Total active interactions
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MM166095
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| Tanimoto metric | 0.7778 |
|---|---|
| Cosine metric | 0.8819 |
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||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | -0.89 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
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