PUBCHEM-ZINC01998589

MMsINC code: MMs02840983

• Type: Neutral
• Formula: C₄H₅FO₂
• SMILES: FC\C=C\C(O)=O
• InChI: InChI=1/C4H5FO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+

Potential Energy
Epot(MMFF94)=0.275616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.08 g/mol
• logS: -0.41589
• SlogP: 0.5967
• Reactive groups: 1

Topological Properties

• Globularity: 0.039075
• Sterimol/B1: 2.43199
• Sterimol/B2: 2.54917
• Sterimol/B3: 2.79851
• Sterimol/B4: 3.26315
• Sterimol/L: 9.28494

Surface and Volume Properties

• Accessible surface: 258.22
• Positive charged surface: 139.846
• Negative charged surface: 118.373
• Volume: 90.125
• Hydrophobic surface: 86.2859
• Hydrophilic surface: 171.9341

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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