MMsINC Database Search


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MMsINC code: MMs02218387

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2cc(ccc2)C(=O)C)ccc1

InChI:

InChI=1/C16H13F3N2O2/c1-10(22)11-4-2-6-13(8-11)20-15(23)21-14-7-3-5-12(9-14)16(17,18)19/h2-9H,1H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7658 kcal/mol

Physical Properties
Molecular Weight: 322.286 g/mol	logS: -4.62087	SlogP: 4.8635	Reactive groups: 0

Topological Properties
Globularity: 0.0536915	Sterimol/B1: 2.53495	Sterimol/B2: 3.38086	Sterimol/B3: 4.44723
Sterimol/B4: 6.97795	Sterimol/L: 16.1044

Surface and Volume Properties
Accessible surface: 539.846	Positive charged surface: 253.988	Negative charged surface: 285.859	Volume: 275.125
Hydrophobic surface: 335.002	Hydrophilic surface: 204.844

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.