MMsINC Database Search


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MMsINC code: MMs01608599

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H13F3N2O2/c1-10(22)20-12-8-6-11(7-9-12)15(23)21-14-5-3-2-4-13(14)16(17,18)19/h2-9H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2373 kcal/mol

Physical Properties
Molecular Weight: 322.286 g/mol	logS: -4.62087	SlogP: 4.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0205592	Sterimol/B1: 2.70866	Sterimol/B2: 3.36387	Sterimol/B3: 3.90051
Sterimol/B4: 5.19228	Sterimol/L: 17.1533

Surface and Volume Properties
Accessible surface: 526.257	Positive charged surface: 246.526	Negative charged surface: 279.731	Volume: 273.625
Hydrophobic surface: 356.563	Hydrophilic surface: 169.694

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.