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MMsINC code: MMs00994682

Type: Ionized
Formula: C₁₇H₁₂N₂O₆-2

SMILES:

O=C(Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H14N2O6/c1-9(20)18-13-4-2-10(3-5-13)15(21)19-14-7-11(16(22)23)6-12(8-14)17(24)25/h2-8H,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1581 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -4.02402	SlogP: -0.3757	Reactive groups: 0

Topological Properties
Globularity: 0.0144488	Sterimol/B1: 2.62784	Sterimol/B2: 2.80013	Sterimol/B3: 4.94424
Sterimol/B4: 5.72735	Sterimol/L: 18.3029

Surface and Volume Properties
Accessible surface: 580.544	Positive charged surface: 259.15	Negative charged surface: 321.394	Volume: 297.75
Hydrophobic surface: 306.7	Hydrophilic surface: 273.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00994681
CHEMDIV-ZINC05186604