Common name
4-oxobutanoic acid
IUPAC name
4-oxobutanoic acid
SMILES
O=CCCC(=O)O
Common name
4-oxobutanoic acid
IUPAC name
4-oxobutanoic acid
SMILES
O=CCCC(=O)O
INCHI
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
FORMULA
C4H6O3
Common name
4-oxobutanoic acid
IUPAC name
4-oxobutanoic acid
Molecular weight
102.089
clogP
-0.016
clogS
0.064
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
54.37
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00715 | Aminolevulinic acid |
|
Antineoplastic Agents; Photosensitizing Agents; Antineoplastic and Immunomodulating Agents; Sensitizers Used in Photodynamic/radiation Therapy; | Aminolevulinic acid plus blue light illumination using a blue light photodynamic therapy illuminator is indicated for the treatment of minimally to moderately thick actinic keratoses of the face or scalp. |
| FDBD01605 | Fenbufen |
|
Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Propionic Acid Derivatives; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ros_ligand_3_49.mol2 | 1ros | 1 | -5.88 | [C@H](C(=O)O)(C)CC=O | 8 |
| 1rwx_ligand_1_0.mol2 | 1rwx | 1 | -5.83 | O=CCCC(=O)O | 7 |
| 3fvl_ligand_3_6.mol2 | 3fvl | 1 | -5.80 | C(=O)C[C@@H](C)C(=O)O | 8 |
| 1rhj_ligand_2_92.mol2 | 1rhj | 1 | -5.77 | C(=O)CCC(=O)O | 7 |
| 1rww_ligand_1_0.mol2 | 1rww | 1 | -5.77 | C(C=O)CC(=O)O | 7 |
| 1ros_ligand_2_21.mol2 | 1ros | 1 | -5.64 | C(C(=O)O)CC=O | 7 |
| 3fvl_ligand_2_7.mol2 | 3fvl | 1 | -5.48 | C(=O)CCC(=O)O | 7 |
| 1f7b_ligand_2_0.mol2 | 1f7b | 1 | -5.44 | C(=O)CCC(=O)O | 7 |
| 1rxp_ligand_2_6.mol2 | 1rxp | 1 | -5.39 | C(C(=O)O)[C@H](C=O)C | 8 |
478 ,
48
