PUBCHEM-ZINC05855099

MMsINC code: MMs03419176

• Type: Neutral
• Formula: C₅H₇FO₂
• SMILES: FCC(=O)CC(=O)C
• InChI: InChI=1/C5H7FO2/c1-4(7)2-5(8)3-6/h2-3H2,1H3

Potential Energy
Epot(MMFF94)=22.6752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.107 g/mol
• logS: -0.46621
• SlogP: 0.5041
• Reactive groups: 1

Topological Properties

• Globularity: 0.0654773
• Sterimol/B1: 2.37516
• Sterimol/B2: 2.3754
• Sterimol/B3: 2.39371
• Sterimol/B4: 3.55675
• Sterimol/L: 9.91727

Surface and Volume Properties

• Accessible surface: 284.67
• Positive charged surface: 169.903
• Negative charged surface: 114.768
• Volume: 108
• Hydrophobic surface: 161.868
• Hydrophilic surface: 122.802

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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