PUBCHEM-ZINC05157291

MMsINC code: MMs03213747

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=11.876 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: 0.241186
• Sterimol/B1: 2.48572
• Sterimol/B2: 2.51565
• Sterimol/B3: 3.40942
• Sterimol/B4: 4.92298
• Sterimol/L: 8.33524

Surface and Volume Properties

• Accessible surface: 271.596
• Positive charged surface: 159.23
• Negative charged surface: 112.366
• Volume: 101.75
• Hydrophobic surface: 106.047
• Hydrophilic surface: 165.549

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