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MMsINC code: MMs00735842

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

O=C(CC(=O)Nc1ccc(cc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C16H14N2O4/c17-12-5-1-10(2-6-12)14(19)9-15(20)18-13-7-3-11(4-8-13)16(21)22/h1-8H,9,17H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.751 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -3.51887	SlogP: 0.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0373175	Sterimol/B1: 2.30845	Sterimol/B2: 2.47443	Sterimol/B3: 4.04053
Sterimol/B4: 4.34565	Sterimol/L: 19.0556

Surface and Volume Properties
Accessible surface: 541.185	Positive charged surface: 276.329	Negative charged surface: 264.857	Volume: 273.875
Hydrophobic surface: 311.523	Hydrophilic surface: 229.662

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:

MMs00735836
CHEMBRIDGE-ZINC02886136