MMsINC Database Search


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MMsINC code: MMs01630788

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C17H16F3NO2/c1-12(13-5-3-2-4-6-13)11-16(22)21-14-7-9-15(10-8-14)23-17(18,19)20/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3311 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -5.00281	SlogP: 5.1374	Reactive groups: 0

Topological Properties
Globularity: 0.0446927	Sterimol/B1: 1.98954	Sterimol/B2: 3.43344	Sterimol/B3: 4.84456
Sterimol/B4: 4.93778	Sterimol/L: 18.5202

Surface and Volume Properties
Accessible surface: 558.225	Positive charged surface: 273.889	Negative charged surface: 284.336	Volume: 286.25
Hydrophobic surface: 388.513	Hydrophilic surface: 169.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.