PUBCHEM-ZINC05997802

MMsINC code: MMs03481824

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

Potential Energy
Epot(MMFF94)=1.62225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: 0.18729
• SlogP: 0.4976
• Reactive groups: 0

Topological Properties

• Globularity: 0.052281
• Sterimol/B1: 2.37506
• Sterimol/B2: 2.37558
• Sterimol/B3: 2.74292
• Sterimol/B4: 3.05161
• Sterimol/L: 11.6906

Surface and Volume Properties

• Accessible surface: 308.864
• Positive charged surface: 241.445
• Negative charged surface: 67.419
• Volume: 118.125
• Hydrophobic surface: 200.386
• Hydrophilic surface: 108.478

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