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MMsINC code: MMs00796154

Type: Ionized
Formula: C₁₉H₁₂FN₂O₆-

SMILES:

Fc1ccccc1N1C(=O)\C(=C\c2ccc(OCC(=O)[O-])cc2)\C(=O)NC1=O

InChI:

InChI=1/C19H13FN2O6/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)27)9-11-5-7-12(8-6-11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.576 kcal/mol

Physical Properties
Molecular Weight: 383.311 g/mol	logS: -5.13062	SlogP: 0.6208	Reactive groups: 0

Topological Properties
Globularity: 0.0705766	Sterimol/B1: 2.68758	Sterimol/B2: 3.34042	Sterimol/B3: 4.4383
Sterimol/B4: 9.2567	Sterimol/L: 15.4077

Surface and Volume Properties
Accessible surface: 590.806	Positive charged surface: 306.539	Negative charged surface: 284.267	Volume: 322.875
Hydrophobic surface: 355.282	Hydrophilic surface: 235.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00796153
CHEMBRIDGE-ZINC04834169