MMsINC Database Search


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MMsINC code: MMs00014765

Type: Neutral
Formula: C₉H₈F₂O

SMILES:

Fc1cc(F)ccc1CC(=O)C

InChI:

InChI=1/C9H8F2O/c1-6(12)4-7-2-3-8(10)5-9(7)11/h2-3,5H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6404 kcal/mol

Physical Properties
Molecular Weight: 170.158 g/mol	logS: -2.34858	SlogP: 2.09627	Reactive groups: 1

Topological Properties
Globularity: 0.0802113	Sterimol/B1: 2.89117	Sterimol/B2: 3.38812	Sterimol/B3: 3.72848
Sterimol/B4: 3.73125	Sterimol/L: 11.2571

Surface and Volume Properties
Accessible surface: 345.526	Positive charged surface: 177.623	Negative charged surface: 167.903	Volume: 151.625
Hydrophobic surface: 315.132	Hydrophilic surface: 30.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.