MMsINC Database Search


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MMsINC code: MMs03099709

Type: Neutral
Formula: C₁₀H₈F₂O

SMILES:

Fc1c2CC(=O)CCc2ccc1F

InChI:

InChI=1/C10H8F2O/c11-9-4-2-6-1-3-7(13)5-8(6)10(9)12/h2,4H,1,3,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1597 kcal/mol

Physical Properties
Molecular Weight: 182.169 g/mol	logS: -2.40701	SlogP: 2.02254	Reactive groups: 0

Topological Properties
Globularity: 0.0720305	Sterimol/B1: 2.56031	Sterimol/B2: 2.67439	Sterimol/B3: 3.00543
Sterimol/B4: 5.58064	Sterimol/L: 10.1698

Surface and Volume Properties
Accessible surface: 337.76	Positive charged surface: 180.348	Negative charged surface: 157.412	Volume: 155.875
Hydrophobic surface: 293.777	Hydrophilic surface: 43.983

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.