Common name
7-methoxy-8-methylchromen-1-ium-2-one
IUPAC name
7-methoxy-8-methylchromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2ccc(OC)c(C)c12
Common name
7-methoxy-8-methylchromen-1-ium-2-one
IUPAC name
7-methoxy-8-methylchromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2ccc(OC)c(C)c12
INCHI
InChI=1S/C11H10O3/c1-7-9(13-2)5-3-8-4-6-10(12)14-11(7)8/h3-6H,1-2H3/p+1
FORMULA
C11H10O3
Common name
7-methoxy-8-methylchromen-1-ium-2-one
IUPAC name
7-methoxy-8-methylchromen-1-ium-2-one
Molecular weight
190.195
clogP
2.900
clogS
-3.523
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
39.44
Number of Rings
2
Rotatable Bond
1
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ml2_ligand_2_9.mol2 | 3ml2 | 0.819444 | -5.95 | Cc1cc(=O)oc2c1ccc(OC)c2 | 14 |
| 3ml2_ligand_1_4.mol2 | 3ml2 | 0.80303 | -5.85 | O(C)c1cc2c(ccc(=O)o2)cc1 | 13 |
| 1ha2_ligand_1_3.mol2 | 1ha2 | 0.8 | -7.27 | c1(c(c2ccccc2oc1=O)O)C | 13 |
| 4pl3_ligand_frag_0.mol2 | 4pl3 | 0.794521 | -6.88 | c12c(c(cc(=O)o1)C)ccc(c2C)O | 14 |
| 4pl3_ligand_1_6.mol2 | 4pl3 | 0.777778 | -6.88 | O(C)c1cc2c(oc(=O)cc2C)c(c1O)C | 16 |
| 4pl3_ligand_1_5.mol2 | 4pl3 | 0.753247 | -7.00 | Cc1c(c2c(oc1=O)c(c(cc2)O)C)C | 15 |
| 4pl3_ligand_2_20.mol2 | 4pl3 | 0.741176 | -7.00 | O(C)c1cc2c(oc(=O)c(C)c2C)c(c1O)C | 17 |
106 ,
11
