PUBCHEM-ZINC06184867

MMsINC code: MMs03585854

• Type: Neutral
• Formula: C₄H₆O₅
• SMILES: OC(CC(O)=O)C(O)=O
• InChI: InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=2.68368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.087 g/mol
• logS: 0.7384
• SlogP: -1.0934
• Reactive groups: 0

Topological Properties

• Globularity: 0.115985
• Sterimol/B1: 2.5482
• Sterimol/B2: 2.56218
• Sterimol/B3: 3.33086
• Sterimol/B4: 4.00785
• Sterimol/L: 9.69988

Surface and Volume Properties

• Accessible surface: 285.056
• Positive charged surface: 165.981
• Negative charged surface: 119.075
• Volume: 105.625
• Hydrophobic surface: 52.5795
• Hydrophilic surface: 232.4765

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1