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MMsINC code: MMs00702338

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-17(23)11-12-20-19(25)16(13-14-7-3-1-4-8-14)21-18(24)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,25)(H,21,24)(H,22,23)/p-1/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4127 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.18106	SlogP: 0.7137	Reactive groups: 0

Topological Properties
Globularity: 0.0934016	Sterimol/B1: 2.20669	Sterimol/B2: 3.53907	Sterimol/B3: 4.10713
Sterimol/B4: 9.80927	Sterimol/L: 15.4802

Surface and Volume Properties
Accessible surface: 606.032	Positive charged surface: 335.194	Negative charged surface: 270.838	Volume: 319.875
Hydrophobic surface: 452.048	Hydrophilic surface: 153.984

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:

MMs00702337
CHEMBRIDGE-ZINC02097710