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MMsINC code: MMs03067276

Type: Ionized
Formula: C₁₉H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C19H16F3NO3/c1-2-26-15-9-4-3-6-12(15)17-13(10-16(24)25)11-7-5-8-14(18(11)23-17)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)=68.5746 kcal/mol

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

Topological Properties
Globularity: 0.170146	Sterimol/B1: 2.3922	Sterimol/B2: 2.55634	Sterimol/B3: 5.77841
Sterimol/B4: 9.61596	Sterimol/L: 13.7989

Surface and Volume Properties
Accessible surface: 550.67	Positive charged surface: 255.033	Negative charged surface: 291.431	Volume: 314.125
Hydrophobic surface: 353.607	Hydrophilic surface: 197.063

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:

MMs03067275
PUBCHEM-ZINC03742344