PUBCHEM-ZINC04202820

MMsINC code: MMs03099089

• Type: Ionized
• Formula: C₆H₁₁O₅-
• SMILES: O(CC(O)(C(=O)[O-])COC)C
• InChI: InChI=1/C6H12O5/c1-10-3-6(9,4-11-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=49.5131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.149 g/mol
• logS: 0.07043
• SlogP: -2.2398
• Reactive groups: 0

Topological Properties

• Globularity: 0.108651
• Sterimol/B1: 2.37435
• Sterimol/B2: 3.35926
• Sterimol/B3: 3.79895
• Sterimol/B4: 4.95745
• Sterimol/L: 11.9431

Surface and Volume Properties

• Accessible surface: 354.465
• Positive charged surface: 263.785
• Negative charged surface: 90.6798
• Volume: 144.75
• Hydrophobic surface: 236.68
• Hydrophilic surface: 117.785

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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