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MMsINC code: MMs03217194

Type: Ionized
Formula: C₁₃H₁₆NO₈-

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C13H17NO8/c15-4-8-9(17)10(18)11(19)12(22-8)14-5-1-2-7(16)6(3-5)13(20)21/h1-3,8-12,14-19H,4H2,(H,20,21)/p-1/t8-,9-,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6107 kcal/mol

Physical Properties
Molecular Weight: 314.27 g/mol	logS: -0.41129	SlogP: -3.0325	Reactive groups: 0

Topological Properties
Globularity: 0.0643404	Sterimol/B1: 2.473	Sterimol/B2: 3.97894	Sterimol/B3: 4.1879
Sterimol/B4: 5.48338	Sterimol/L: 14.9826

Surface and Volume Properties
Accessible surface: 498.347	Positive charged surface: 287.422	Negative charged surface: 210.925	Volume: 260
Hydrophobic surface: 215.678	Hydrophilic surface: 282.669

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03217193
PUBCHEM-ZINC05161733