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MMsINC code: MMs00915645

Type: Ionized
Formula: C₁₈H₁₃F₂N₂O₃-

SMILES:

Fc1cc(F)ccc1NC(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C18H14F2N2O3/c1-22-15-5-3-2-4-11(15)12(17(22)18(24)25)9-16(23)21-14-7-6-10(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4386 kcal/mol

Physical Properties
Molecular Weight: 343.309 g/mol	logS: -4.57298	SlogP: 2.36037	Reactive groups: 0

Topological Properties
Globularity: 0.0944967	Sterimol/B1: 2.47485	Sterimol/B2: 2.65101	Sterimol/B3: 4.83411
Sterimol/B4: 7.68809	Sterimol/L: 15.4293

Surface and Volume Properties
Accessible surface: 529.612	Positive charged surface: 278.906	Negative charged surface: 246.377	Volume: 295.25
Hydrophobic surface: 443.677	Hydrophilic surface: 85.935

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:

MMs00915644
CHEMDIV-ZINC03660270