MMsINC Database Search


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MMsINC code: MMs00103775

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(nc(C)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C16H14F3NO2/c1-3-22-15(21)14-10(2)20-13(9-12(14)16(17,18)19)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6365 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.6008	SlogP: 4.56402	Reactive groups: 0

Topological Properties
Globularity: 0.0465249	Sterimol/B1: 2.07019	Sterimol/B2: 4.63005	Sterimol/B3: 4.96187
Sterimol/B4: 5.19029	Sterimol/L: 16.5133

Surface and Volume Properties
Accessible surface: 519.244	Positive charged surface: 258.639	Negative charged surface: 255.709	Volume: 271.625
Hydrophobic surface: 376.573	Hydrophilic surface: 142.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.