MMsINC Database Search


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MMsINC code: MMs02120918

Type: Neutral
Formula: C₁₃H₁₂F₃NO₂

SMILES:

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

InChI:

InChI=1/C13H12F3NO2/c1-12(2,19)8-7-9-3-5-10(6-4-9)17-11(18)13(14,15)16/h3-6,19H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3169 kcal/mol

Physical Properties
Molecular Weight: 271.238 g/mol	logS: -4.02364	SlogP: 2.72971	Reactive groups: 0

Topological Properties
Globularity: 0.030217	Sterimol/B1: 2.82226	Sterimol/B2: 3.23254	Sterimol/B3: 3.36476
Sterimol/B4: 4.8211	Sterimol/L: 15.7583

Surface and Volume Properties
Accessible surface: 498.889	Positive charged surface: 234.421	Negative charged surface: 264.468	Volume: 232.75
Hydrophobic surface: 257.003	Hydrophilic surface: 241.886

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.