Common name
(2-tert-butyl-4-methylphenyl) N-methylcarbamate
IUPAC name
(2-tert-butyl-4-methylphenyl) N-methylcarbamate
SMILES
Cc1ccc(c(c1)C(C)(C)C)OC(=O)NC
Common name
(2-tert-butyl-4-methylphenyl) N-methylcarbamate
IUPAC name
(2-tert-butyl-4-methylphenyl) N-methylcarbamate
SMILES
Cc1ccc(c(c1)C(C)(C)C)OC(=O)NC
INCHI
InChI=1S/C13H19NO2/c1-9-6-7-11(16-12(15)14-5)10(8-9)13(2,3)4/h6-8H,1-5H3,(H,14,15)
FORMULA
C13H19NO2
Common name
(2-tert-butyl-4-methylphenyl) N-methylcarbamate
IUPAC name
(2-tert-butyl-4-methylphenyl) N-methylcarbamate
Molecular weight
221.295
clogP
2.683
clogS
-3.676
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gtt_ligand_3_80.mol2 | 4gtt | 0.733333 | -6.12 | O(C(=O)NC)c1ccc(cc1)C | 12 |
| 4gtq_ligand_3_80.mol2 | 4gtq | 0.733333 | -5.83 | CNC(=O)Oc1ccc(cc1)C | 12 |
| 4gtm_ligand_3_164.mol2 | 4gtm | 0.733333 | -5.81 | c1(ccc(cc1)C)OC(=O)NC | 12 |
| 2ofu_ligand_1_9.mol2 | 2ofu | 0.683333 | -6.63 | c1(c(cccc1C)C)OC(=O)N | 12 |
| 4gtr_ligand_3_28.mol2 | 4gtr | 0.666667 | -6.81 | Cc1ccc(OC(=O)NCC)cc1 | 13 |
| 4gtr_ligand_3_7.mol2 | 4gtr | 0.666667 | -6.67 | Cc1ccc(OC(=O)NCC)cc1 | 13 |
| 4gtv_ligand_3_28.mol2 | 4gtv | 0.666667 | -6.32 | N(C(=O)Oc1ccc(cc1)C)CC | 13 |
| 4gtv_ligand_3_7.mol2 | 4gtv | 0.666667 | -6.31 | N(C(=O)Oc1ccc(cc1)C)CC | 13 |
101 ,
11
