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DocumentationIdentifier: MM180518
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM180518 |
| SMILES |
CC=CC(=CC)C(C)=O
|
| InChIKey |
OQJCLCKEMHKFEI-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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MM275920
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| Tanimoto metric | 0.8333 |
|---|---|
| Cosine metric | 0.9129 |
| Dice metric | 0.9091 |
| MW: | 138.21 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 2.49 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
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| Cosine metric | 0.8861 |
| Dice metric | 0.8796 |
| MW: | 136.19 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 2.26 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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MM38933
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| Tanimoto metric | 0.7789 |
|---|---|
| Cosine metric | 0.8826 |
| Dice metric | 0.8757 |
| MW: | 110.16 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | 1.71 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+450 more
