NCID-ZINC05112554

MMsINC code: MMs02442538

• Type: Neutral
• Formula: C₄H₃FO₄
• SMILES: F\C(=C/C(O)=O)\C(O)=O
• InChI: InChI=1/C4H3FO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

Potential Energy
Epot(MMFF94)=-3.21487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.062 g/mol
• logS: -0.47728
• SlogP: 0.1179
• Reactive groups: 0

Topological Properties

• Globularity: 1.88546e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09711
• Sterimol/B3: 2.76079
• Sterimol/B4: 3.63245
• Sterimol/L: 10.3025

Surface and Volume Properties

• Accessible surface: 272.262
• Positive charged surface: 128.807
• Negative charged surface: 143.455
• Volume: 97.25
• Hydrophobic surface: 69.5723
• Hydrophilic surface: 202.6897

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1