PUBCHEM-ZINC03593476

MMsINC code: MMs03018190

• Type: Neutral
• Formula: C₅H₁₀O₄
• SMILES: OC(CC(O)=O)(CO)C
• InChI: InChI=1/C5H10O4/c1-5(9,3-6)2-4(7)8/h6,9H,2-3H2,1H3,(H,7,8)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=20.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.131 g/mol
• logS: 0.60957
• SlogP: -0.7956
• Reactive groups: 0

Topological Properties

• Globularity: 0.226502
• Sterimol/B1: 2.46294
• Sterimol/B2: 2.97317
• Sterimol/B3: 3.47058
• Sterimol/B4: 5.01211
• Sterimol/L: 9.21803

Surface and Volume Properties

• Accessible surface: 298.151
• Positive charged surface: 205.483
• Negative charged surface: 92.6687
• Volume: 121.375
• Hydrophobic surface: 115.2
• Hydrophilic surface: 182.951

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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