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MMsINC code: MMs03800174

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)\C=C\NC(C(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H19F3N2O2/c1-10(2)14(20-9-8-13(22)16(17,18)19)15(23)21-12-6-4-11(3)5-7-12/h4-10,14,20H,1-3H3,(H,21,23)/b9-8+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.43 kcal/mol

Physical Properties
Molecular Weight: 328.334 g/mol	logS: -4.24549	SlogP: 3.61272	Reactive groups: 1

Topological Properties
Globularity: 0.0581635	Sterimol/B1: 3.23696	Sterimol/B2: 3.61768	Sterimol/B3: 4.01548
Sterimol/B4: 6.72921	Sterimol/L: 17.9481

Surface and Volume Properties
Accessible surface: 574.132	Positive charged surface: 283.01	Negative charged surface: 291.122	Volume: 293.5
Hydrophobic surface: 350.207	Hydrophilic surface: 223.925

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

MMs03800175
PUBCHEM-ZINC06565347