MMsINC Database Search


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MMsINC code: MMs01303817

Type: Neutral
Formula: C₁₂H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NC(CC)CO

InChI:

InChI=1/C12H14F3NO2/c1-2-8(7-17)16-11(18)9-5-3-4-6-10(9)12(13,14)15/h3-6,8,17H,2,7H2,1H3,(H,16,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0094 kcal/mol

Physical Properties
Molecular Weight: 261.243 g/mol	logS: -2.914	SlogP: 2.5176	Reactive groups: 0

Topological Properties
Globularity: 0.164844	Sterimol/B1: 2.33206	Sterimol/B2: 3.13482	Sterimol/B3: 5.66008
Sterimol/B4: 5.96122	Sterimol/L: 12.1876

Surface and Volume Properties
Accessible surface: 453.575	Positive charged surface: 249.914	Negative charged surface: 203.661	Volume: 226
Hydrophobic surface: 282.896	Hydrophilic surface: 170.679

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.