PUBCHEM-ZINC01996131

MMsINC code: MMs02839240

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=9.30994 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: 0.152586
• Sterimol/B1: 2.51528
• Sterimol/B2: 2.54199
• Sterimol/B3: 3.40334
• Sterimol/B4: 3.97667
• Sterimol/L: 8.92231

Surface and Volume Properties

• Accessible surface: 274.422
• Positive charged surface: 166.114
• Negative charged surface: 108.308
• Volume: 101
• Hydrophobic surface: 100.259
• Hydrophilic surface: 174.163

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