Common name
isopropyl (3-hydroxyphenyl)carbamate
IUPAC name
isopropyl (3-hydroxyphenyl)carbamate
SMILES
c1c(cc(cc1)NC(=O)OC(C)C)O
Common name
isopropyl (3-hydroxyphenyl)carbamate
IUPAC name
isopropyl (3-hydroxyphenyl)carbamate
SMILES
c1c(cc(cc1)NC(=O)OC(C)C)O
INCHI
InChI=1S/C10H13NO3/c1-7(2)14-10(13)11-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3,(H,11,13)
FORMULA
C10H13NO3
Common name
isopropyl (3-hydroxyphenyl)carbamate
IUPAC name
isopropyl (3-hydroxyphenyl)carbamate
Molecular weight
195.215
clogP
0.970
clogS
-1.785
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
58.56
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03041 | diethofencarb |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r1y_ligand_3_144.mol2 | 4r1y | 0.788462 | -7.27 | C(OC(=O)Nc1ccccc1)C | 12 |
| 4r1y_ligand_2_31.mol2 | 4r1y | 0.692308 | -7.01 | COC(=O)Nc1ccccc1 | 11 |
| 4x6o_ligand_1_9.mol2 | 4x6o | 0.692308 | -6.38 | c1ccc(cc1)NC(=O)OC | 11 |
| 4y8x_ligand_1_7.mol2 | 4y8x | 0.692308 | -6.38 | c1cccc(c1)NC(=O)OC | 11 |
| 4y8y_ligand_1_0.mol2 | 4y8y | 0.692308 | -6.37 | c1(ccccc1)NC(=O)OC | 11 |
| 4crd_ligand_1_3.mol2 | 4crd | 0.692308 | -6.29 | c1cc(ccc1)NC(=O)OC | 11 |
| 4x8v_ligand_1_5.mol2 | 4x8v | 0.692308 | -5.64 | c1cc(ccc1)NC(=O)OC | 11 |
| 4r1y_ligand_4_370.mol2 | 4r1y | 0.66129 | -7.59 | C(OC(=O)Nc1cc(C)ccc1)C | 13 |
105 ,
11
