Common name
N-(3-chloro-2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
IUPAC name
N-(3-chloro-2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
SMILES
[C@H]1(C(=O)OCC1)N(C=O)c1c(C)ccc(c1C)Cl
Common name
N-(3-chloro-2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
IUPAC name
N-(3-chloro-2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
SMILES
[C@H]1(C(=O)OCC1)N(C=O)c1c(C)ccc(c1C)Cl
INCHI
InChI=1S/C13H14ClNO3/c1-8-3-4-10(14)9(2)12(8)15(7-16)11-5-6-18-13(11)17/h3-4,7,11H,5-6H2,1-2H3/t11-/m0/s1
FORMULA
C13H14ClNO3
Common name
N-(3-chloro-2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
IUPAC name
N-(3-chloro-2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
Molecular weight
267.708
clogP
2.847
clogS
-3.279
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
46.61
Number of Rings
2
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1inc_ligand.mol2 | 1inc | 0.534884 | -8.49 | C(=O)c1c(Cl)cccc1NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C | 25 |
| 3asx_ligand_4_19.mol2 | 3asx | 0.504673 | -6.66 | N(C(=O)CC)c1ccc(Cl)cc1CO | 14 |
| 4btt_ligand_2_27.mol2 | 4btt | 0.504505 | -6.53 | N1(CCOCC1=O)c1c(cccc1)CC | 15 |
| 1ezf_ligand_2_9.mol2 | 1ezf | 0.503704 | -7.17 | C[C@@H]1C(=O)N(c2c(cc(cc2)Cl)CO1)C | 15 |
| 1ezf_ligand_1_1.mol2 | 1ezf | 0.503704 | -7.11 | C[C@@H]1C(=O)Nc2c(cc(cc2)Cl)CO1 | 14 |
| 2nw4_ligand.mol2 | 2nw4 | 0.480769 | -9.08 | Clc1c(c(ccc1C#N)N1C(=O)N2[C@@H]([C@@H](CC2)O)C1=O)C | 22 |
| 4nh8_ligand_2_3.mol2 | 4nh8 | 0.47619 | -6.78 | N([C@H]1CCOC1)c1cccc(c1)F | 13 |
| 1inc_ligand_2_0.mol2 | 1inc | 0.47619 | -6.63 | CC(=O)Nc1c(C=O)c(Cl)ccc1 | 13 |
| 4nh9_ligand_2_3.mol2 | 4nh9 | 0.47619 | -6.49 | [C@@H]1(CCOC1)Nc1cccc(c1)F | 13 |
100 ,
11
