NCID-ZINC01736842

MMsINC code: MMs02358106

• Type: Ionized
• Formula: C₄H₆FO₂-
• SMILES: FC(CC)C(=O)[O-]
• InChI: InChI=1/C4H7FO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=21.2982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.088 g/mol
• logS: -0.6995
• SlogP: -0.0957
• Reactive groups: 0

Topological Properties

• Globularity: 0.140359
• Sterimol/B1: 2.38533
• Sterimol/B2: 2.55942
• Sterimol/B3: 2.69988
• Sterimol/B4: 3.33511
• Sterimol/L: 8.93597

Surface and Volume Properties

• Accessible surface: 256.763
• Positive charged surface: 133.42
• Negative charged surface: 123.343
• Volume: 92.375
• Hydrophobic surface: 116.28
• Hydrophilic surface: 140.483

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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