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MMsINC code: MMs03217193

Type: Neutral
Formula: C₁₃H₁₇NO₈

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)/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)=98.4711 kcal/mol

Physical Properties
Molecular Weight: 315.278 g/mol	logS: -0.15084	SlogP: -1.6978	Reactive groups: 0

Topological Properties
Globularity: 0.099272	Sterimol/B1: 2.82625	Sterimol/B2: 4.58159	Sterimol/B3: 4.82111
Sterimol/B4: 5.12697	Sterimol/L: 15.0158

Surface and Volume Properties
Accessible surface: 522.741	Positive charged surface: 352.587	Negative charged surface: 170.154	Volume: 264.25
Hydrophobic surface: 200.737	Hydrophilic surface: 322.004

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03217194
PUBCHEM-ZINC05161733