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DocumentationIdentifier: MM98079
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM98079 |
| SMILES |
COC(=O)CC=O
|
| InChIKey |
AGADEVQOWQDDFX-UHFFFAOYSA-N
|
| MW [Da] |
102.09
Automatically obtained from RDkit software. |
| LogP |
-0.25
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 | 0.7727 |
|---|---|
| Cosine metric | 0.879 |
| Dice metric | 0.8718 |
| MW: | 88.11 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 0.57 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Tanimoto metric | 0.7586 |
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| MW: | 118.09 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | -0.37 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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|---|---|
| Cosine metric | 0.8424 |
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| MW: | 114.1 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 0.26 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+156 more
