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2-(4-hydroxybut-2-en-2-yloxy)acetic Acid

2D Structure
3D Structure
Source:
General
Identifier MM03592
SMILES CC(=CCO)OCC(=O)O
InChIKey NHJUGHALWZKUAT-UHFFFAOYSA-N
MW [Da] 146.14

Automatically obtained from RDkit software.
LogP -0.02

Automatically obtained from RDkit software.
Links

PubChem

 89250521

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM47075
Similarity: 0.7333
Similarity to MM47075
Tanimoto metric 0.7333
Cosine metric 0.8563
Dice metric 0.8462
MW:
130.14
PI:
2
Total passive interactions
2-(4-hydroxybut-2-en-2-yloxy)acetic Acid
 2
MM47075
 2
LogP:
0.1
AI:
0
Total active interactions
2-(4-hydroxybut-2-en-2-yloxy)acetic Acid
 0
MM47075
 0
MM276172
Similarity: 0.712
Similarity to MM276172
Tanimoto metric 0.712
Cosine metric 0.8319
Dice metric 0.8318
MW:
142.15
PI:
2
Total passive interactions
2-(4-hydroxybut-2-en-2-yloxy)acetic Acid
 2
MM276172
 2
LogP:
1.18
AI:
0
Total active interactions
2-(4-hydroxybut-2-en-2-yloxy)acetic Acid
 0
MM276172
 0
MM320557
Similarity: 0.7063
Similarity to MM320557
Tanimoto metric 0.7063
Cosine metric 0.8281
Dice metric 0.8279
MW:
144.17
PI:
3
Total passive interactions
2-(4-hydroxybut-2-en-2-yloxy)acetic Acid
 2
MM320557
 3
LogP:
1.1
AI:
0
Total active interactions
2-(4-hydroxybut-2-en-2-yloxy)acetic Acid
 0
MM320557
 0
+208 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.