Common name
o-tolyl 2-methylpropanoate
IUPAC name
o-tolyl 2-methylpropanoate
SMILES
Cc1c(cccc1)OC(=O)C(C)C
Common name
o-tolyl 2-methylpropanoate
IUPAC name
o-tolyl 2-methylpropanoate
SMILES
Cc1c(cccc1)OC(=O)C(C)C
INCHI
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
FORMULA
C11H14O2
Common name
o-tolyl 2-methylpropanoate
IUPAC name
o-tolyl 2-methylpropanoate
Molecular weight
178.228
clogP
2.706
clogS
-2.689
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01442 | Fesoterodine |
|
Muscarinic Antagonists; Anti-Incontinence Agents; Antispasmodics; Muscle Relaxants, Genitourinary; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of overactive bladder (with symptoms of urinary frequency, urgency, or urge incontinence). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3acx_ligand_4_46.mol2 | 3acx | 0.690476 | -7.05 | Cc1c(cccc1)OCC | 10 |
| 4man_ligand_4_812.mol2 | 4man | 0.690476 | -6.05 | Cc1ccccc1OCC | 10 |
| 1rhr_ligand_3_1.mol2 | 1rhr | 0.690476 | -6.04 | Cc1c(OCC)cccc1 | 10 |
| 3fhe_ligand_5_70.mol2 | 3fhe | 0.681818 | -7.78 | CCCOc1ccc(cc1)C | 11 |
| 2vin_ligand.mol2 | 2vin | 0.66 | -7.14 | C[C@@H]([NH3+])COc1c(C)cccc1C | 14 |
| 4f6x_ligand_5_51.mol2 | 4f6x | 0.652174 | -7.19 | c1cc(cc(c1)OCCC)C | 11 |
| 4h38_ligand_5_666.mol2 | 4h38 | 0.652174 | -7.17 | O(c1cc(ccc1)C)CCC | 11 |
| 2v0z_ligand_5_3060.mol2 | 2v0z | 0.652174 | -6.87 | Cc1cc(OCCC)ccc1 | 11 |
| 2v10_ligand_5_1366.mol2 | 2v10 | 0.652174 | -6.83 | Cc1cc(ccc1)OCCC | 11 |
111 ,
12
