PUBCHEM-ZINC06036206

MMsINC code: MMs03505996

• Type: Neutral
• Formula: C₅H₁₀O₃
• SMILES: OC(CCC(O)=O)C
• InChI: InChI=1/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-0.982128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: 0.20526
• SlogP: 0.232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847322
• Sterimol/B1: 2.49743
• Sterimol/B2: 2.65574
• Sterimol/B3: 2.68727
• Sterimol/B4: 3.87053
• Sterimol/L: 10.6561

Surface and Volume Properties

• Accessible surface: 300.757
• Positive charged surface: 207.787
• Negative charged surface: 92.9701
• Volume: 116.625
• Hydrophobic surface: 136.32
• Hydrophilic surface: 164.437

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