Common name
methyl cyclohexanecarboxylate
IUPAC name
methyl cyclohexanecarboxylate
SMILES
C1(CCCCC1)C(=O)OC
Common name
methyl cyclohexanecarboxylate
IUPAC name
methyl cyclohexanecarboxylate
SMILES
C1(CCCCC1)C(=O)OC
INCHI
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
FORMULA
C8H14O2
Common name
methyl cyclohexanecarboxylate
IUPAC name
methyl cyclohexanecarboxylate
Molecular weight
142.196
clogP
1.795
clogS
-1.367
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00666 | Dicyclomine |
|
For the treatment of functional bowel/irritable bowel syndrome |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4foc_ligand_1_0.mol2 | 4foc | 1 | -6.04 | COC(=O)C1CCCCC1 | 10 |
| 5d1r_ligand.mol2 | 5d1r | 0.833333 | -8.07 | C(CCCCCCCCC)CC(=O)OC(C)C | 18 |
| 4ks3_ligand_2_15.mol2 | 4ks3 | 0.833333 | -6.06 | CO[C@H]1CCC[C@@H](C1)C(=O)O | 11 |
| 2ay2_ligand.mol2 | 2ay2 | 0.769231 | -7.50 | C1(CCCCC1)CCC(=O)O | 12 |
| 1ceb_ligand_frag_0.mol2 | 1ceb | 0.769231 | -6.89 | C1(CCCCC1)C(=O)O | 9 |
| 2xk3_ligand_frag_3.mol2 | 2xk3 | 0.769231 | -6.79 | C1CCC(CC1)C(=O)O | 9 |
| 4p1u_ligand_frag_3.mol2 | 4p1u | 0.769231 | -6.73 | C1[C@H]([C@H]2CC[C@@H]1CC2)C(=O)O | 11 |
| 1b2i_ligand_frag_0.mol2 | 1b2i | 0.769231 | -6.65 | C1(CCCCC1)C(=O)O | 9 |
103 ,
11
