Common name
cycloheptanol
IUPAC name
cycloheptanol
SMILES
C1CCC(CCC1)O
Common name
cycloheptanol
IUPAC name
cycloheptanol
SMILES
C1CCC(CCC1)O
INCHI
InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2
FORMULA
C7H14O
Common name
cycloheptanol
IUPAC name
cycloheptanol
Molecular weight
114.185
clogP
1.846
clogS
-0.963
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03234 | huanjunzuo |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gt3_ligand.mol2 | 1gt3 | 0.923077 | -7.80 | CC[C@@H](CCCC(C)(C)O)C | 12 |
| 1g85_ligand.mol2 | 1g85 | 0.923077 | -7.03 | CC[C@@H](O)CCCCC | 10 |
| 2zmj_ligand_3_17.mol2 | 2zmj | 0.857143 | -8.31 | C1[C@H]2C[C@H]3C[C@@]1(C[C@H](C3)C2)C[C@@H](C)O | 14 |
| 2zmj_ligand_2_13.mol2 | 2zmj | 0.857143 | -7.94 | C1[C@H]2C[C@H]3C[C@@]1(C[C@H](C3)C2)CCO | 13 |
| 4mm7_ligand_2_0.mol2 | 4mm7 | 0.857143 | -7.38 | C(C1(CCCCC1)O)C | 9 |
| 1fq4_ligand_4_1490.mol2 | 1fq4 | 0.857143 | -7.24 | [C@@H](O)(C)CCC1CCCCC1 | 11 |
186 ,
19
