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MMsINC code: MMs02337018

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

O=C(Nc1ccccc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H14N2O4/c1-8(15)13-10(12(17)18)7-11(16)14-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0962 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -1.90511	SlogP: -0.7302	Reactive groups: 0

Topological Properties
Globularity: 0.0463181	Sterimol/B1: 2.40226	Sterimol/B2: 2.91002	Sterimol/B3: 3.32564
Sterimol/B4: 7.60846	Sterimol/L: 13.4467

Surface and Volume Properties
Accessible surface: 461.429	Positive charged surface: 243.336	Negative charged surface: 218.093	Volume: 230.625
Hydrophobic surface: 315.407	Hydrophilic surface: 146.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02337017
NCID-ZINC01709639