IFLAB-ZINC04228181

MMsINC code: MMs02028271

• Type: Neutral
• Formula: C₅H₆O₃
• SMILES: O=C1CC(C1)C(O)=O
• InChI: InChI=1/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)

Potential Energy
Epot(MMFF94)=1.32434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.1 g/mol
• logS: 0.41311
• SlogP: 0.0501
• Reactive groups: 0

Topological Properties

• Globularity: 0.171387
• Sterimol/B1: 2.20421
• Sterimol/B2: 2.80069
• Sterimol/B3: 3.05879
• Sterimol/B4: 4.50938
• Sterimol/L: 9.5125

Surface and Volume Properties

• Accessible surface: 271.643
• Positive charged surface: 88.2599
• Negative charged surface: 89.7198
• Volume: 101.625
• Hydrophobic surface: 118.692
• Hydrophilic surface: 152.951

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