MMsINC Database Search


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MMsINC code: MMs01378343

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H16F3NO2/c1-21(2)15-8-6-13(7-9-15)16(22)23-11-12-4-3-5-14(10-12)17(18,19)20/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0881 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.51847	SlogP: 4.7063	Reactive groups: 0

Topological Properties
Globularity: 0.062267	Sterimol/B1: 3.72473	Sterimol/B2: 4.18805	Sterimol/B3: 4.63454
Sterimol/B4: 4.67643	Sterimol/L: 16.9304

Surface and Volume Properties
Accessible surface: 565.292	Positive charged surface: 316.208	Negative charged surface: 249.083	Volume: 290.875
Hydrophobic surface: 419.648	Hydrophilic surface: 145.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.