Common name
phenyl 2-methylpropanoate
IUPAC name
phenyl 2-methylpropanoate
SMILES
C(C)(C)C(=O)Oc1ccccc1
Common name
phenyl 2-methylpropanoate
IUPAC name
phenyl 2-methylpropanoate
SMILES
C(C)(C)C(=O)Oc1ccccc1
INCHI
InChI=1S/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
FORMULA
C10H12O2
Common name
phenyl 2-methylpropanoate
IUPAC name
phenyl 2-methylpropanoate
Molecular weight
164.201
clogP
2.208
clogS
-2.143
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 |
|---|---|---|---|---|---|
| 3fhe_ligand_4_91.mol2 | 3fhe | 0.764706 | -7.42 | CCCOc1ccccc1 | 10 |
| 1xm6_ligand_3_9.mol2 | 1xm6 | 0.764706 | -7.29 | C(CC)Oc1ccccc1 | 10 |
| 3ipq_ligand_4_220.mol2 | 3ipq | 0.764706 | -7.02 | c1cccc(c1)OCCC | 10 |
| 1pq6_ligand_4_220.mol2 | 1pq6 | 0.764706 | -6.99 | O(CCC)c1ccccc1 | 10 |
| 1h3b_ligand_4_325.mol2 | 1h3b | 0.764706 | -6.86 | C(Oc1ccccc1)CC | 10 |
| 4f6x_ligand_4_57.mol2 | 4f6x | 0.764706 | -6.85 | c1cccc(c1)OCCC | 10 |
| 4h38_ligand_4_425.mol2 | 4h38 | 0.764706 | -6.84 | O(c1ccccc1)CCC | 10 |
104 ,
11
