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DocumentationIdentifier: MM313046
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM313046 |
| SMILES |
C=CC(C=C)(C=C)CC=O
|
| InChIKey |
NIHCGSBBXJTRIG-UHFFFAOYSA-N
|
| MW [Da] |
136.19
Automatically obtained from RDkit software. |
| LogP |
2.12
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 | 0.9375 |
|---|---|
| Cosine metric | 0.9682 |
| Dice metric | 0.9677 |
| MW: | 124.18 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.95 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Tanimoto metric | 0.75 |
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| Cosine metric | 0.866 |
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|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
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| LogP: | 1.79 |
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| Tanimoto metric | 0.7317 |
|---|---|
| Cosine metric | 0.8492 |
| Dice metric | 0.8451 |
| MW: | 138.21 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 2.34 |
||||
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| AI: | 0
Total active interactions
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