MMsINC Database Search


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MMsINC code: MMs03032196

Type: Neutral
Formula: C₁₁H₁₂F₃NO₂

SMILES:

FC(F)(F)C(O)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C11H12F3NO2/c1-2-9(16)15-8-5-3-7(4-6-8)10(17)11(12,13)14/h3-6,10,17H,2H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5553 kcal/mol

Physical Properties
Molecular Weight: 247.216 g/mol	logS: -2.65011	SlogP: 3.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0522202	Sterimol/B1: 2.68523	Sterimol/B2: 2.96451	Sterimol/B3: 3.35036
Sterimol/B4: 4.85758	Sterimol/L: 14.5203

Surface and Volume Properties
Accessible surface: 433.951	Positive charged surface: 225.262	Negative charged surface: 208.689	Volume: 209.25
Hydrophobic surface: 233.908	Hydrophilic surface: 200.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.