NCID-ZINC01566418

MMsINC code: MMs02227733

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

Potential Energy
Epot(MMFF94)=12.9837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.132 g/mol
• logS: -0.258
• SlogP: 0.4976
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503722
• Sterimol/B1: 2.37492
• Sterimol/B2: 2.37563
• Sterimol/B3: 2.51921
• Sterimol/B4: 3.38818
• Sterimol/L: 11.7203

Surface and Volume Properties

• Accessible surface: 313.892
• Positive charged surface: 225.064
• Negative charged surface: 88.8285
• Volume: 119.5
• Hydrophobic surface: 181.074
• Hydrophilic surface: 132.818

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