MMsINC Database Search


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MMsINC code: MMs00610951

Type: Neutral
Formula: C₁₂H₁₁F₆NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)Nc1ccc(cc1)C)C(F)(F)F

InChI:

InChI=1/C12H11F6NO2/c1-7-2-4-8(5-3-7)19-9(20)6-10(21,11(13,14)15)12(16,17)18/h2-5,21H,6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9088 kcal/mol

Physical Properties
Molecular Weight: 315.213 g/mol	logS: -3.90625	SlogP: 4.01912	Reactive groups: 0

Topological Properties
Globularity: 0.0607762	Sterimol/B1: 2.90366	Sterimol/B2: 3.41113	Sterimol/B3: 3.51783
Sterimol/B4: 4.75847	Sterimol/L: 14.5962

Surface and Volume Properties
Accessible surface: 465.095	Positive charged surface: 191.533	Negative charged surface: 273.562	Volume: 233.25
Hydrophobic surface: 243.724	Hydrophilic surface: 221.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.