Common name
methyl 3-aminobenzoate
IUPAC name
methyl 3-aminobenzoate
SMILES
Nc1cc(ccc1)C(=O)OC
Common name
methyl 3-aminobenzoate
IUPAC name
methyl 3-aminobenzoate
SMILES
Nc1cc(ccc1)C(=O)OC
INCHI
InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
FORMULA
C8H9NO2
Common name
methyl 3-aminobenzoate
IUPAC name
methyl 3-aminobenzoate
Molecular weight
151.163
clogP
0.967
clogS
-1.491
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.32
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00669 | Proparacaine |
|
Anesthetics, Local; Ophthalmologicals; Sensory Organs; Local Anesthetics; | Used as a local (ophthalmic) anesthetic. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tte_ligand_frag_1.mol2 | 4tte | 1 | -6.05 | c1cc(cc(c1)N)C(=O)OC | 11 |
| 3fhb_ligand.mol2 | 3fhb | 0.853659 | -7.13 | C(=O)(O)c1cc(ccc1)N | 11 |
| 3fqa_ligand.mol2 | 3fqa | 0.853659 | -6.89 | C(=O)(O)c1cc(ccc1)N | 11 |
| 2amt_ligand_1_9.mol2 | 2amt | 0.8 | -6.62 | COC(=O)c1ccccc1N | 11 |
| 4btm_ligand_2_0.mol2 | 4btm | 0.788462 | -6.23 | Nc1cc(C(=O)OC)c(Br)cc1 | 12 |
| 2amt_ligand_2_44.mol2 | 2amt | 0.734694 | -6.84 | CCOC(=O)c1ccccc1N | 12 |
| 4y5d_ligand_frag_1.mol2 | 4y5d | 0.731707 | -7.04 | O=C(OC)c1ccccc1 | 10 |
| 4mg6_ligand_1_3.mol2 | 4mg6 | 0.731707 | -6.92 | COC(=O)c1ccccc1 | 10 |
| 1dzm_ligand_1_1.mol2 | 1dzm | 0.731707 | -6.81 | COC(=O)c1ccccc1 | 10 |
| 4l31_ligand_1_0.mol2 | 4l31 | 0.731707 | -6.72 | COC(=O)c1ccccc1 | 10 |
309 ,
31
