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DocumentationIdentifier: MM145453
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM145453 |
| SMILES |
CC(O)C=CC(O)C#N
|
| InChIKey |
VBGDKQGNHODHGX-UHFFFAOYSA-N
|
| MW [Da] |
127.14
Automatically obtained from RDkit software. |
| LogP |
-0.19
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
N/A |
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
Similar entries
MM49501
Similarity: 0.8551
Similarity to MM49501
| Tanimoto metric | 0.8551 |
|---|---|
| Cosine metric | 0.9229 |
| Dice metric | 0.9219 |
| MW: | 122.13 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | 0.34 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
MM114105
Similarity: 0.8209
Similarity to MM114105
| Tanimoto metric | 0.8209 |
|---|---|
| Cosine metric | 0.906 |
| Dice metric | 0.9016 |
| MW: | 113.12 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | -0.58 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
MM114103
Similarity: 0.8209
Similarity to MM114103
| Tanimoto metric | 0.8209 |
|---|---|
| Cosine metric | 0.906 |
| Dice metric | 0.9016 |
| MW: | 111.14 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 0.84 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+740 more
