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MMsINC code: MMs00837254

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C([O-])c1ccc(cc1)CNC(=O)CCC(=O)[O-]

InChI:

InChI=1/C12H13NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h1-4H,5-7H2,(H,13,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3294 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.78099	SlogP: -1.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0811621	Sterimol/B1: 2.43391	Sterimol/B2: 3.16844	Sterimol/B3: 4.78406
Sterimol/B4: 4.848	Sterimol/L: 16.2178

Surface and Volume Properties
Accessible surface: 465.978	Positive charged surface: 233.577	Negative charged surface: 232.401	Volume: 221.625
Hydrophobic surface: 228.553	Hydrophilic surface: 237.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00837253
CHEMDIV-ZINC00190089