PUBCHEM-ZINC02000447

MMsINC code: MMs02842750

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

Potential Energy
Epot(MMFF94)=17.7532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.095 g/mol
• logS: -0.03474
• SlogP: 0.2098
• Reactive groups: 0

Topological Properties

• Globularity: 0.15027
• Sterimol/B1: 2.56656
• Sterimol/B2: 3.01362
• Sterimol/B3: 3.11146
• Sterimol/B4: 3.81212
• Sterimol/L: 9.2479

Surface and Volume Properties

• Accessible surface: 276.428
• Positive charged surface: 160.133
• Negative charged surface: 116.295
• Volume: 101.375
• Hydrophobic surface: 83.9628
• Hydrophilic surface: 192.4652

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