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MMsINC code: MMs03070213

Type: Ionized
Formula: C₁₉H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C19H16F3NO3/c1-2-26-13-6-7-16-14(9-13)15(10-17(24)25)18(23-16)11-4-3-5-12(8-11)19(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3264 kcal/mol

Physical Properties
Molecular Weight: 362.327 g/mol	logS: -5.79542	SlogP: 3.85627	Reactive groups: 0

Topological Properties
Globularity: 0.0457407	Sterimol/B1: 3.1664	Sterimol/B2: 3.59982	Sterimol/B3: 4.48725
Sterimol/B4: 5.43748	Sterimol/L: 17.816

Surface and Volume Properties
Accessible surface: 592.515	Positive charged surface: 283.056	Negative charged surface: 303.755	Volume: 314.75
Hydrophobic surface: 368.222	Hydrophilic surface: 224.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03070212
PUBCHEM-ZINC03752448