MMsINC Database Search


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MMsINC code: MMs02161665

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₃

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1)(NC(C)C)C(OCC)=O

InChI:

InChI=1/C15H19F3N2O3/c1-4-23-13(22)14(15(16,17)18,19-10(2)3)20-12(21)11-8-6-5-7-9-11/h5-10,19H,4H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8783 kcal/mol

Physical Properties
Molecular Weight: 332.322 g/mol	logS: -3.8267	SlogP: 2.656	Reactive groups: 1

Topological Properties
Globularity: 0.122067	Sterimol/B1: 2.08289	Sterimol/B2: 3.24568	Sterimol/B3: 5.00705
Sterimol/B4: 8.10953	Sterimol/L: 14.9378

Surface and Volume Properties
Accessible surface: 550.94	Positive charged surface: 299.605	Negative charged surface: 251.335	Volume: 290.125
Hydrophobic surface: 374.613	Hydrophilic surface: 176.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.