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MMsINC code: MMs00940933

Type: Ionized
Formula: C₁₉H₁₃NO₄-2

SMILES:

O=C([O-])c1c2c(nc(-c3ccc(cc3)C)c1CC(=O)[O-])cccc2

InChI:

InChI=1/C19H15NO4/c1-11-6-8-12(9-7-11)18-14(10-16(21)22)17(19(23)24)13-4-2-3-5-15(13)20-18/h2-9H,10H2,1H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9457 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -5.36369	SlogP: 0.86609	Reactive groups: 0

Topological Properties
Globularity: 0.0801114	Sterimol/B1: 3.46967	Sterimol/B2: 4.04077	Sterimol/B3: 4.32306
Sterimol/B4: 5.99385	Sterimol/L: 15.0914

Surface and Volume Properties
Accessible surface: 537.354	Positive charged surface: 249.362	Negative charged surface: 280.548	Volume: 294
Hydrophobic surface: 378.511	Hydrophilic surface: 158.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00940932
CHEMDIV-ZINC04670154