MMsINC Database Search


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MMsINC code: MMs00456381

Type: Neutral
Formula: C₁₆H₁₉F₃N₂O₄

SMILES:

FC(F)(F)CNC(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C16H19F3N2O4/c1-10(2)13(21-14(23)11-6-4-3-5-7-11)15(24)25-8-12(22)20-9-16(17,18)19/h3-7,10,13H,8-9H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.181 kcal/mol

Physical Properties
Molecular Weight: 360.332 g/mol	logS: -3.92549	SlogP: 2.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0301144	Sterimol/B1: 2.50665	Sterimol/B2: 2.76117	Sterimol/B3: 3.54337
Sterimol/B4: 7.13243	Sterimol/L: 19.5386

Surface and Volume Properties
Accessible surface: 600.344	Positive charged surface: 319.509	Negative charged surface: 280.835	Volume: 308.125
Hydrophobic surface: 360.692	Hydrophilic surface: 239.652

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.