NCID-ZINC05208117

MMsINC code: MMs02448849

• 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)=5.59275 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: 0.0849086
• Sterimol/B1: 2.4773
• Sterimol/B2: 2.77845
• Sterimol/B3: 3.23588
• Sterimol/B4: 4.05564
• Sterimol/L: 8.18651

Surface and Volume Properties

• Accessible surface: 271.574
• Positive charged surface: 123.47
• Negative charged surface: 148.104
• Volume: 96.5
• Hydrophobic surface: 88.4288
• Hydrophilic surface: 183.1452

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