Common name
7-methoxychromen-1-ium-2-one
IUPAC name
7-methoxychromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2ccc(OC)cc12
Common name
7-methoxychromen-1-ium-2-one
IUPAC name
7-methoxychromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2ccc(OC)cc12
INCHI
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3/p+1
FORMULA
C10H8O3
Common name
7-methoxychromen-1-ium-2-one
IUPAC name
7-methoxychromen-1-ium-2-one
Molecular weight
176.169
clogP
2.436
clogS
-2.979
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_1_4.mol2 | 3ml2 | 1 | -5.85 | O(C)c1cc2c(ccc(=O)o2)cc1 | 13 |
| 5ak2_ligand_frag_1.mol2 | 5ak2 | 0.867925 | -7.30 | c1cc2ccc(cc2oc1=O)O | 12 |
| 1ha2_ligand_frag_4.mol2 | 1ha2 | 0.833333 | -7.07 | c1c(c2ccccc2oc1=O)O | 12 |
| 1h9z_ligand_frag_0.mol2 | 1h9z | 0.833333 | -7.01 | c12c(cc(=O)oc1cccc2)O | 12 |
| 3ml2_ligand_2_9.mol2 | 3ml2 | 0.815385 | -5.95 | Cc1cc(=O)oc2c1ccc(OC)c2 | 14 |
| 2zvj_ligand_frag_0.mol2 | 2zvj | 0.779661 | -7.12 | O=c1oc2c(c(ccc2cc1)O)O | 13 |
127 ,
13
