PUBCHEM-ZINC02000445

MMsINC code: MMs02842746

• 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)=12.6219 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: 0.168753
• Sterimol/B1: 2.74804
• Sterimol/B2: 2.97125
• Sterimol/B3: 3.26758
• Sterimol/B4: 3.77735
• Sterimol/L: 8.74921

Surface and Volume Properties

• Accessible surface: 268.8
• Positive charged surface: 156.312
• Negative charged surface: 112.489
• Volume: 102.875
• Hydrophobic surface: 87.2706
• Hydrophilic surface: 181.5294

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