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MMsINC code: MMs00563292

Type: Ionized
Formula: C₁₉H₁₃F₂N₂O₄-

SMILES:

Fc1cc2c(ncc(C(OCC)=O)c2Nc2ccc(cc2)C(=O)[O-])cc1F

InChI:

InChI=1/C19H14F2N2O4/c1-2-27-19(26)13-9-22-16-8-15(21)14(20)7-12(16)17(13)23-11-5-3-10(4-6-11)18(24)25/h3-9H,2H2,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3694 kcal/mol

Physical Properties
Molecular Weight: 371.319 g/mol	logS: -5.12249	SlogP: 2.7968	Reactive groups: 0

Topological Properties
Globularity: 0.105524	Sterimol/B1: 3.13309	Sterimol/B2: 3.65478	Sterimol/B3: 4.73549
Sterimol/B4: 8.6436	Sterimol/L: 15.2608

Surface and Volume Properties
Accessible surface: 590.686	Positive charged surface: 309.681	Negative charged surface: 278.584	Volume: 316.125
Hydrophobic surface: 420.424	Hydrophilic surface: 170.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00563291
CHEMBLOCK-ZINC04622732