Common name
BLAHone
IUPAC name
BLAHone
SMILES
c1cc2ccn3C(=O)CCc(c1)c23
Common name
BLAHone
IUPAC name
BLAHone
SMILES
c1cc2ccn3C(=O)CCc(c1)c23
INCHI
InChI=1S/C11H9NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3,6-7H,4-5H2
FORMULA
C11H9NO
Common name
BLAHone
IUPAC name
BLAHone
Molecular weight
171.195
clogP
-0.633
clogS
-2.076
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
3
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03264 | pyroquilon |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yad_ligand_frag_1.mol2 | 4yad | 0.553957 | -7.03 | c1cc2CCC(=O)N(c2cc1)C | 12 |
| 4la7_ligand_1_2.mol2 | 4la7 | 0.553957 | -6.96 | c12c(cccc1)CCC(=O)N2C | 12 |
| 1ove_ligand_frag_1.mol2 | 1ove | 0.546763 | -6.99 | N1C(=O)CCc2c1cccc2 | 11 |
| 4la7_ligand_frag_0.mol2 | 4la7 | 0.546763 | -6.83 | c12c(cccc1)CCC(=O)N2 | 11 |
| 4n3r_ligand_frag_3.mol2 | 4n3r | 0.542857 | -8.34 | c1cc2c(cc1)C(CC(=O)N2)(C)C | 13 |
100 ,
11
