PUBCHEM-ZINC00403181

MMsINC code: MMs02676413

• Type: Ionized
• Formula: C₆H₁₁O₄-
• SMILES: OCC(CC)(C(=O)[O-])CO
• InChI: InChI=1/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=14.3008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.15 g/mol
• logS: 0.08478
• SlogP: -1.8827
• Reactive groups: 0

Topological Properties

• Globularity: 0.394358
• Sterimol/B1: 3.02041
• Sterimol/B2: 3.81089
• Sterimol/B3: 4.39922
• Sterimol/B4: 4.42665
• Sterimol/L: 9.35506

Surface and Volume Properties

• Accessible surface: 310.969
• Positive charged surface: 193.873
• Negative charged surface: 117.095
• Volume: 136.875
• Hydrophobic surface: 141.469
• Hydrophilic surface: 169.5

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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