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MMsINC code: MMs00838599

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C19H18N2O4/c1-2-25-13-9-7-12(8-10-13)20-17(22)11-15-14-5-3-4-6-16(14)21-18(15)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8506 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.4666	SlogP: 2.11127	Reactive groups: 0

Topological Properties
Globularity: 0.0559257	Sterimol/B1: 2.67128	Sterimol/B2: 4.01549	Sterimol/B3: 5.08876
Sterimol/B4: 5.73244	Sterimol/L: 18.6691

Surface and Volume Properties
Accessible surface: 587.893	Positive charged surface: 338.943	Negative charged surface: 243.533	Volume: 314.5
Hydrophobic surface: 437.823	Hydrophilic surface: 150.07

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00838598
CHEMDIV-ZINC00201547