NCID-ZINC02547723

MMsINC code: MMs02380275

• Type: Neutral
• Formula: C₅H₁₀O₃
• SMILES: OC(CC)(C(O)=O)C
• InChI: InChI=1/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=24.3529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: -0.24003
• SlogP: 0.232
• Reactive groups: 0

Topological Properties

• Globularity: 0.266879
• Sterimol/B1: 3.0444
• Sterimol/B2: 3.24769
• Sterimol/B3: 3.36797
• Sterimol/B4: 3.84578
• Sterimol/L: 9.34114

Surface and Volume Properties

• Accessible surface: 285.078
• Positive charged surface: 182.521
• Negative charged surface: 102.557
• Volume: 115.25
• Hydrophobic surface: 123.98
• Hydrophilic surface: 161.098

Pharmacophoric Properties

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