PUBCHEM-ZINC01996130

MMsINC code: MMs02839238

• Type: Neutral
• Formula: C₄H₇FO₃
• SMILES: FCCC(O)C(O)=O
• InChI: InChI=1/C4H7FO3/c5-2-1-3(6)4(7)8/h3,6H,1-2H2,(H,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=9.2513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.095 g/mol
• logS: 0.0907
• SlogP: -0.2085
• Reactive groups: 1

Topological Properties

• Globularity: 0.152577
• Sterimol/B1: 2.5152
• Sterimol/B2: 2.5419
• Sterimol/B3: 3.40316
• Sterimol/B4: 3.9761
• Sterimol/L: 8.92261

Surface and Volume Properties

• Accessible surface: 273.136
• Positive charged surface: 164.132
• Negative charged surface: 109.003
• Volume: 101
• Hydrophobic surface: 100.35
• Hydrophilic surface: 172.786

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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