NCID-ZINC01731111

MMsINC code: MMs02353963

• Type: Neutral
• Formula: C₅H₁₀O₄
• SMILES: OC(C(O)C)(C(O)=O)C
• InChI: InChI=1/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-,5+/m0/s1

Potential Energy
Epot(MMFF94)=38.7158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.131 g/mol
• logS: 0.16428
• SlogP: -0.7972
• Reactive groups: 0

Topological Properties

• Globularity: 0.409773
• Sterimol/B1: 3.0689
• Sterimol/B2: 3.23207
• Sterimol/B3: 3.6405
• Sterimol/B4: 4.37247
• Sterimol/L: 8.27534

Surface and Volume Properties

• Accessible surface: 295.55
• Positive charged surface: 190.049
• Negative charged surface: 105.5
• Volume: 122.5
• Hydrophobic surface: 106.452
• Hydrophilic surface: 189.098

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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