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MMsINC code: MMs00840544

Type: Ionized
Formula: C₁₇H₁₂FN₂O₃-

SMILES:

Fc1ccc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C17H13FN2O3/c18-10-5-7-11(8-6-10)19-15(21)9-13-12-3-1-2-4-14(12)20-16(13)17(22)23/h1-8,20H,9H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7049 kcal/mol

Physical Properties
Molecular Weight: 311.292 g/mol	logS: -4.38399	SlogP: 1.85167	Reactive groups: 0

Topological Properties
Globularity: 0.0750795	Sterimol/B1: 2.469	Sterimol/B2: 2.85962	Sterimol/B3: 4.35365
Sterimol/B4: 7.35794	Sterimol/L: 15.8054

Surface and Volume Properties
Accessible surface: 509.748	Positive charged surface: 248.61	Negative charged surface: 256.388	Volume: 275.375
Hydrophobic surface: 392.363	Hydrophilic surface: 117.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00840543
CHEMDIV-ZINC00211645