PUBCHEM-ZINC06021105

MMsINC code: MMs03496336

• Type: Neutral
• Formula: C₅H₁₀O₃
• SMILES: OC(C(C(O)=O)C)C
• InChI: InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=8.96054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: 0.20526
• SlogP: 0.0879
• Reactive groups: 0

Topological Properties

• Globularity: 0.163029
• Sterimol/B1: 2.35327
• Sterimol/B2: 2.77244
• Sterimol/B3: 2.98846
• Sterimol/B4: 5.00919
• Sterimol/L: 8.42491

Surface and Volume Properties

• Accessible surface: 287.216
• Positive charged surface: 194.456
• Negative charged surface: 92.7596
• Volume: 114.375
• Hydrophobic surface: 122.436
• Hydrophilic surface: 164.78

Pharmacophoric Properties

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