MMsINC Database Search


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MMsINC code: MMs01985439

Type: Ionized
Formula: C₁₃H₁₅NO₄-2

SMILES:

O=C([O-])CCN(CCC(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C13H17NO4/c1-10-3-2-4-11(9-10)14(7-5-12(15)16)8-6-13(17)18/h2-4,9H,5-8H2,1H3,(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)=29.2824 kcal/mol

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

Topological Properties
Globularity: 0.106702	Sterimol/B1: 2.52941	Sterimol/B2: 3.43258	Sterimol/B3: 4.96576
Sterimol/B4: 6.75273	Sterimol/L: 12.648

Surface and Volume Properties
Accessible surface: 476.017	Positive charged surface: 249.946	Negative charged surface: 226.071	Volume: 240
Hydrophobic surface: 280.953	Hydrophilic surface: 195.064

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:

MMs01985438
IFLAB-ZINC01750811