NCID-ZINC01731110

MMsINC code: MMs02353961

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=38.9011 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: 0.404001
• Sterimol/B1: 3.03724
• Sterimol/B2: 3.2723
• Sterimol/B3: 3.57996
• Sterimol/B4: 4.42291
• Sterimol/L: 8.25959

Surface and Volume Properties

• Accessible surface: 293.61
• Positive charged surface: 190.92
• Negative charged surface: 102.69
• Volume: 121.75
• Hydrophobic surface: 106.383
• Hydrophilic surface: 187.227

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