Common name
1-bromo-3-methoxy-benzene
IUPAC name
1-bromo-3-methoxy-benzene
SMILES
O(C)c1cccc(c1)Br
Common name
1-bromo-3-methoxy-benzene
IUPAC name
1-bromo-3-methoxy-benzene
SMILES
O(C)c1cccc(c1)Br
INCHI
InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
FORMULA
C7H7BrO
Common name
1-bromo-3-methoxy-benzene
IUPAC name
1-bromo-3-methoxy-benzene
Molecular weight
187.034
clogP
2.520
clogS
-2.773
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
9.23
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01672 | Pinaverium |
|
Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gmx_ligand_1_0.mol2 | 2gmx | 1 | -6.14 | O(C)c1cc(ccc1)Br | 9 |
| 4oc6_ligand_1_1.mol2 | 4oc6 | 1 | -6.02 | c1ccc(cc1Br)OC | 9 |
| 4ngt_ligand_2_25.mol2 | 4ngt | 1 | -5.91 | O(C)c1cccc(c1)Br | 9 |
| 4ngr_ligand_2_70.mol2 | 4ngr | 1 | -5.66 | c1(cc(Br)ccc1)OC | 9 |
| 4x8s_ligand.mol2 | 4x8s | 0.9 | -7.18 | c1(cc(ccc1O)Br)OC | 11 |
| 2gmx_ligand_2_1.mol2 | 2gmx | 0.870968 | -6.04 | O(C)c1ccc(OC)cc1Br | 11 |
| 4oc6_ligand_2_16.mol2 | 4oc6 | 0.84375 | -6.14 | c1cc(c(cc1Br)OC)OC | 11 |
| 4ngt_ligand_3_78.mol2 | 4ngt | 0.84375 | -6.10 | O(CC)c1cccc(c1)Br | 10 |
| 4ngr_ligand_3_308.mol2 | 4ngr | 0.84375 | -5.93 | c1(cc(Br)ccc1)OCC | 10 |
1040 ,
105
