PUBCHEM-ZINC05606218

MMsINC code: MMs03322912

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: O(CCCCC(=O)[O-])C
• InChI: InChI=1/C6H12O3/c1-9-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=9.84246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.27493
• SlogP: -0.447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534661
• Sterimol/B1: 2.38239
• Sterimol/B2: 2.38243
• Sterimol/B3: 2.70523
• Sterimol/B4: 3.46821
• Sterimol/L: 12.5953

Surface and Volume Properties

• Accessible surface: 335.077
• Positive charged surface: 243.117
• Negative charged surface: 91.96
• Volume: 131.125
• Hydrophobic surface: 227.502
• Hydrophilic surface: 107.575

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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