Common name
(E)-1-morpholino-3-phenylprop-2-en-1-one
IUPAC name
(E)-1-morpholino-3-phenylprop-2-en-1-one
SMILES
c1ccc(cc1)/C=C/C(=O)N1CCOCC1
Common name
(E)-1-morpholino-3-phenylprop-2-en-1-one
IUPAC name
(E)-1-morpholino-3-phenylprop-2-en-1-one
SMILES
c1ccc(cc1)/C=C/C(=O)N1CCOCC1
INCHI
1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2/b7-6+
FORMULA
C13H15NO2
Common name
(E)-1-morpholino-3-phenylprop-2-en-1-one
IUPAC name
(E)-1-morpholino-3-phenylprop-2-en-1-one
Molecular weight
217.264
clogP
2.321
clogS
-1.872
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
29.54
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03161 | dimethomorph |
|
Fungicide | Fungicide |
| FDBD03164 | flumorph |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e2m_ligand_1_6.mol2 | 3e2m | 1 | -7.52 | c1cccc(c1)/C=C/C(=O)N1CCOCC1 | 16 |
| 3bqn_ligand_1_7.mol2 | 3bqn | 1 | -7.07 | C(=C\C(=O)N1CCOCC1)/c1ccccc1 | 16 |
| 5a3o_ligand_2_5.mol2 | 5a3o | 0.672131 | -5.45 | c1(ccccc1)/C=C/C(=O)NC | 12 |
| 4y8z_ligand_3_25.mol2 | 4y8z | 0.625 | -7.70 | c1ccc(cc1Cl)/C=C/C(=O)NCC | 14 |
| 4crc_ligand_3_7.mol2 | 4crc | 0.625 | -7.68 | C(NC(=O)/C=C/c1cc(ccc1)Cl)C | 14 |
| 4x6p_ligand_3_20.mol2 | 4x6p | 0.625 | -7.66 | c1cc(cc(c1)/C=C/C(=O)NCC)Cl | 14 |
| 4y8x_ligand_3_33.mol2 | 4y8x | 0.625 | -7.65 | CCNC(=O)/C=C/c1cccc(c1)Cl | 14 |
| 5e2o_ligand_5_75.mol2 | 5e2o | 0.625 | -7.63 | CCNC(=O)/C=C/c1cccc(c1)Cl | 14 |
| 4y8y_ligand_3_33.mol2 | 4y8y | 0.625 | -7.60 | C(C)NC(=O)/C=C/c1cccc(c1)Cl | 14 |
101 ,
11
