NCID-ZINC01586414

MMsINC code: MMs02242538

• Type: Neutral
• Formula: C₅H₁₀O₃
• SMILES: O(CCC(O)=O)CC
• InChI: InChI=1/C5H10O3/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=-3.71289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: 0.06185
• SlogP: 0.4976
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505996
• Sterimol/B1: 2.35363
• Sterimol/B2: 2.37509
• Sterimol/B3: 2.37604
• Sterimol/B4: 3.46943
• Sterimol/L: 11.7698

Surface and Volume Properties

• Accessible surface: 315.049
• Positive charged surface: 228.024
• Negative charged surface: 87.025
• Volume: 119.75
• Hydrophobic surface: 185.723
• Hydrophilic surface: 129.326

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1