MMsINC Database Search


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MMsINC code: MMs00019451

Type: Ionized
Formula: C₁₁H₁₁N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)C)c(NC(=O)C)cc1

InChI:

InChI=1/C11H12N2O4/c1-6(14)12-9-4-3-8(11(16)17)5-10(9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.318 kcal/mol

Physical Properties
Molecular Weight: 235.219 g/mol	logS: -2.03363	SlogP: -0.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0248125	Sterimol/B1: 2.46609	Sterimol/B2: 2.77004	Sterimol/B3: 3.54592
Sterimol/B4: 7.55593	Sterimol/L: 12.7794

Surface and Volume Properties
Accessible surface: 448.75	Positive charged surface: 229.385	Negative charged surface: 219.365	Volume: 214.5
Hydrophobic surface: 264.749	Hydrophilic surface: 184.001

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:

MMs00019450
ALFAAESAR-ZINC00071547