Common name
(E)-4-methylhex-4-enoic acid
IUPAC name
(E)-4-methylhex-4-enoic acid
SMILES
C(=C(C)CCC(=O)O)C
Common name
(E)-4-methylhex-4-enoic acid
IUPAC name
(E)-4-methylhex-4-enoic acid
SMILES
C(=C(C)CCC(=O)O)C
INCHI
InChI=1S/C7H12O2/c1-3-6(2)4-5-7(8)9/h3H,4-5H2,1-2H3,(H,8,9)/b6-3+
FORMULA
C7H12O2
Common name
(E)-4-methylhex-4-enoic acid
IUPAC name
(E)-4-methylhex-4-enoic acid
Molecular weight
128.169
clogP
1.013
clogS
-0.888
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_3_0.mol2 | 1jr1 | 1 | -5.66 | C/C=C(/CCC(=O)O)\C | 9 |
| 1fdq_ligand_3_0.mol2 | 1fdq | 0.884615 | -5.83 | C(=O)(O)CC/C=C\C | 8 |
| 1jr1_ligand_2_4.mol2 | 1jr1 | 0.807692 | -5.49 | C(CC(=O)O)C(=C)C | 8 |
| 1fdq_ligand.mol2 | 1fdq | 0.71875 | -7.76 | C(=O)(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC | 25 |
| 3jrs_ligand_2_0.mol2 | 3jrs | 0.692308 | -6.13 | C(=C)[C@H](CC(=O)O)C | 8 |
| 3jyj_ligand_2_5.mol2 | 3jyj | 0.692308 | -5.68 | C(C(=O)O)CC=C | 7 |
| 1fdq_ligand_2_0.mol2 | 1fdq | 0.692308 | -5.60 | C(=O)(O)CCC=C | 7 |
| 2qn2_ligand.mol2 | 2qn2 | 0.634146 | -10.31 | O[C@@H]1C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CCC(C)(C)C[C@H]5C4=CC[C@@H]3[C@@]2(C)C[C@H]1O | 35 |
291 ,
30
