Common name
4-methylpent-4-enoic acid
IUPAC name
4-methylpent-4-enoic acid
SMILES
C=C(C)CCC(=O)O
Common name
4-methylpent-4-enoic acid
IUPAC name
4-methylpent-4-enoic acid
SMILES
C=C(C)CCC(=O)O
INCHI
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h1,3-4H2,2H3,(H,7,8)
FORMULA
C6H10O2
Common name
4-methylpent-4-enoic acid
IUPAC name
4-methylpent-4-enoic acid
Molecular weight
114.142
clogP
0.767
clogS
-0.840
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00878 | Mycophenolic acid |
|
Immunosuppressive Agents; Enzyme Inhibitors; Antibiotics, Antineoplastic; Antineoplastic and Immunomodulating Agents; Selective Immunosuppressants; | For the prophylaxis of organ rejection in patients receiving allogeneic renal transplants, administered in combination with cyclosporine and corticosteroids. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jr1_ligand_2_4.mol2 | 1jr1 | 1 | -5.49 | C(CC(=O)O)C(=C)C | 8 |
| 3jrs_ligand_2_0.mol2 | 3jrs | 0.857143 | -6.13 | C(=C)[C@H](CC(=O)O)C | 8 |
| 3jyj_ligand_2_5.mol2 | 3jyj | 0.857143 | -5.68 | C(C(=O)O)CC=C | 7 |
| 1fdq_ligand_2_0.mol2 | 1fdq | 0.857143 | -5.60 | C(=O)(O)CCC=C | 7 |
| 1jr1_ligand_3_0.mol2 | 1jr1 | 0.807692 | -5.66 | C/C=C(/CCC(=O)O)\C | 9 |
| 2c1q_ligand_3_0.mol2 | 2c1q | 0.714286 | -6.73 | CCCCC(=O)O | 7 |
262 ,
27
