MMsINC Database Search


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MMsINC code: MMs00014766

Type: Neutral
Formula: C₉H₈F₂O

SMILES:

Fc1cccc(F)c1CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8093 kcal/mol

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

Topological Properties
Globularity: 0.083441	Sterimol/B1: 2.92824	Sterimol/B2: 3.22797	Sterimol/B3: 3.86382
Sterimol/B4: 3.86558	Sterimol/L: 10.9845

Surface and Volume Properties
Accessible surface: 343.933	Positive charged surface: 178.515	Negative charged surface: 165.417	Volume: 150.75
Hydrophobic surface: 314.441	Hydrophilic surface: 29.492

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.