NCID-ZINC01731112

MMsINC code: MMs02353965

• 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)=34.9375 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: 0.292063
• Sterimol/B1: 2.27907
• Sterimol/B2: 3.17647
• Sterimol/B3: 3.47349
• Sterimol/B4: 5.02455
• Sterimol/L: 8.23933

Surface and Volume Properties

• Accessible surface: 295.621
• Positive charged surface: 187.46
• Negative charged surface: 108.162
• Volume: 120.625
• Hydrophobic surface: 102.959
• Hydrophilic surface: 192.662

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