MMsINC Database Search


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MMsINC code: MMs02295002

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃

SMILES:

FC(F)(F)C=1C=C(NC(=O)C=1N(CC)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C17H17F3N2O3/c1-3-22(16(24)25-4-2)14-12(17(18,19)20)10-13(21-15(14)23)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.761 kcal/mol

Physical Properties
Molecular Weight: 354.328 g/mol	logS: -4.71299	SlogP: 3.872	Reactive groups: 0

Topological Properties
Globularity: 0.0635721	Sterimol/B1: 2.08717	Sterimol/B2: 2.89311	Sterimol/B3: 4.54034
Sterimol/B4: 7.06158	Sterimol/L: 17.4401

Surface and Volume Properties
Accessible surface: 565.254	Positive charged surface: 314.099	Negative charged surface: 251.154	Volume: 306
Hydrophobic surface: 383.775	Hydrophilic surface: 181.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.