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DocumentationIdentifier: MM175005
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM175005 |
| SMILES |
CC=CC(=O)C(C)=CC
|
| InChIKey |
AWDIPVATDWHUEJ-UHFFFAOYSA-N
|
| MW [Da] |
124.18
Automatically obtained from RDkit software. |
| LogP |
2.1
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 | 0.8333 |
|---|---|
| Cosine metric | 0.9129 |
| Dice metric | 0.9091 |
| MW: | 110.16 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | 1.71 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
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| Cosine metric | 0.8944 |
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||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.28 |
||||
|---|---|---|---|---|---|
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Total active interactions
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| Tanimoto metric | 0.7925 |
|---|---|
| Cosine metric | 0.8902 |
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||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 2.49 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
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