NCID-ZINC01736848

MMsINC code: MMs02358115

• Type: Neutral
• Formula: C₅H₇FO₄
• SMILES: FC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C5H7FO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=4.81748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.105 g/mol
• logS: 0.0104
• SlogP: 0.6938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726449
• Sterimol/B1: 2.53511
• Sterimol/B2: 2.71186
• Sterimol/B3: 2.97329
• Sterimol/B4: 3.1697
• Sterimol/L: 11.3465

Surface and Volume Properties

• Accessible surface: 310.815
• Positive charged surface: 172.935
• Negative charged surface: 137.88
• Volume: 118.875
• Hydrophobic surface: 81.3988
• Hydrophilic surface: 229.4162

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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