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MMsINC code: MMs02118978

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

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

InChI:

InChI=1/C12H12F3NO3/c1-7-2-4-8(5-3-7)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.357 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -2.96568	SlogP: 2.70472	Reactive groups: 0

Topological Properties
Globularity: 0.121725	Sterimol/B1: 3.1069	Sterimol/B2: 3.46365	Sterimol/B3: 3.49012
Sterimol/B4: 7.06735	Sterimol/L: 13.4084

Surface and Volume Properties
Accessible surface: 465.074	Positive charged surface: 211.224	Negative charged surface: 253.849	Volume: 225.625
Hydrophobic surface: 232.888	Hydrophilic surface: 232.186

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02118979
KEYORGANICS-ZINC04050712