PUBCHEM-ZINC05157082

MMsINC code: MMs03213526

• Type: Neutral
• Formula: C₅H₆O₃
• SMILES: OC(=O)C1CC1C=O
• InChI: InChI=1/C5H6O3/c6-2-3-1-4(3)5(7)8/h2-4H,1H2,(H,7,8)/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=11.8301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.1 g/mol
• logS: 0.5175
• SlogP: -0.094
• Reactive groups: 1

Topological Properties

• Globularity: 0.241223
• Sterimol/B1: 2.48601
• Sterimol/B2: 2.51496
• Sterimol/B3: 3.40932
• Sterimol/B4: 4.92379
• Sterimol/L: 8.33548

Surface and Volume Properties

• Accessible surface: 272.452
• Positive charged surface: 161.341
• Negative charged surface: 111.111
• Volume: 101.75
• Hydrophobic surface: 105.719
• Hydrophilic surface: 166.733

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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