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4-ethenoxy-4-oxobut-2-ynoic Acid

2D Structure
3D Structure
Source:
General
Identifier MM03108
SMILES C=COC(=O)C#CC(=O)O
InChIKey POLDOEWRNRHJGI-UHFFFAOYSA-N
MW [Da] 140.09

Automatically obtained from RDkit software.
LogP -0.24

Automatically obtained from RDkit software.
Links

PubChem

 141191443

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM46975
Similarity: 0.8556
Similarity to MM46975
Tanimoto metric 0.8556
Cosine metric 0.925
Dice metric 0.9222
MW:
126.11
PI:
2
Total passive interactions
4-ethenoxy-4-oxobut-2-ynoic Acid
 2
MM46975
 2
LogP:
-0.33
AI:
0
Total active interactions
4-ethenoxy-4-oxobut-2-ynoic Acid
 0
MM46975
 0
MM47002
Similarity: 0.8556
Similarity to MM47002
Tanimoto metric 0.8556
Cosine metric 0.925
Dice metric 0.9222
MW:
124.1
PI:
2
Total passive interactions
4-ethenoxy-4-oxobut-2-ynoic Acid
 2
MM47002
 2
LogP:
-0.12
AI:
0
Total active interactions
4-ethenoxy-4-oxobut-2-ynoic Acid
 0
MM47002
 0
MM44226
Similarity: 0.7778
Similarity to MM44226
Tanimoto metric 0.7778
Cosine metric 0.8819
Dice metric 0.875
MW:
128.08
PI:
2
Total passive interactions
4-ethenoxy-4-oxobut-2-ynoic Acid
 2
MM44226
 2
LogP:
-0.75
AI:
0
Total active interactions
4-ethenoxy-4-oxobut-2-ynoic Acid
 0
MM44226
 0
+118 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.