PUBCHEM-ZINC02000443

MMsINC code: MMs02842742

• Type: Neutral
• Formula: C₄H₇FO₃
• SMILES: FC(C(O)C(O)=O)C
• InChI: InChI=1/C4H7FO3/c1-2(5)3(6)4(7)8/h2-3,6H,1H3,(H,7,8)/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=16.3993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.095 g/mol
• logS: -0.03474
• SlogP: 0.2098
• Reactive groups: 1

Topological Properties

• Globularity: 0.147426
• Sterimol/B1: 2.91484
• Sterimol/B2: 3.01279
• Sterimol/B3: 3.12176
• Sterimol/B4: 3.74066
• Sterimol/L: 8.77037

Surface and Volume Properties

• Accessible surface: 273.851
• Positive charged surface: 159.871
• Negative charged surface: 113.979
• Volume: 101.375
• Hydrophobic surface: 85.8268
• Hydrophilic surface: 188.0242

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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