MMsINC Database Search


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MMsINC code: MMs00025051

Type: Ionized
Formula: C₁₃H₁₅NO₄-2

SMILES:

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

InChI:

InChI=1/C13H17NO4/c1-10-2-4-11(5-3-10)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(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)=29.1906 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.06263	SlogP: -0.91858	Reactive groups: 0

Topological Properties
Globularity: 0.0888239	Sterimol/B1: 2.90247	Sterimol/B2: 2.91444	Sterimol/B3: 6.33159
Sterimol/B4: 6.33398	Sterimol/L: 11.5621

Surface and Volume Properties
Accessible surface: 476.512	Positive charged surface: 247.786	Negative charged surface: 228.726	Volume: 238
Hydrophobic surface: 281.768	Hydrophilic surface: 194.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00025050
ALFAAESAR-ZINC04806310