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MMsINC code: MMs00875956

Type: Ionized
Formula: C₁₉H₁₆FN₂O₃-

SMILES:

Fc1ccc(N(C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)C)cc1

InChI:

InChI=1/C19H17FN2O3/c1-21(13-9-7-12(20)8-10-13)17(23)11-15-14-5-3-4-6-16(14)22(2)18(15)19(24)25/h3-10H,11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9688 kcal/mol

Physical Properties
Molecular Weight: 339.346 g/mol	logS: -4.17201	SlogP: 2.24557	Reactive groups: 0

Topological Properties
Globularity: 0.193786	Sterimol/B1: 3.22308	Sterimol/B2: 3.35716	Sterimol/B3: 5.90797
Sterimol/B4: 7.4507	Sterimol/L: 15.1565

Surface and Volume Properties
Accessible surface: 550.386	Positive charged surface: 314.748	Negative charged surface: 231.928	Volume: 314.375
Hydrophobic surface: 466.806	Hydrophilic surface: 83.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00875955
CHEMDIV-ZINC02455885