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DocumentationIdentifier: MM53499
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM53499 |
| SMILES |
COC(=O)C(C#N)C=O
|
| InChIKey |
VUGUYUYUUSEBQP-UHFFFAOYSA-N
|
| MW [Da] |
127.1
Automatically obtained from RDkit software. |
| LogP |
-0.5
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 | 0.75 |
|---|---|
| Cosine metric | 0.866 |
| Dice metric | 0.8571 |
| MW: | 141.13 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | -0.11 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Tanimoto metric | 0.7374 |
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| Cosine metric | 0.8587 |
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| MW: | 113.12 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
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| LogP: | 0.32 |
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| AI: | 0
Total active interactions
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| Tanimoto metric | 0.6727 |
|---|---|
| Cosine metric | 0.8067 |
| Dice metric | 0.8043 |
| MW: | 124.1 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | -0.18 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+111 more
