NCID-ZINC01736841

MMsINC code: MMs02358103

• Type: Neutral
• Formula: C₃H₅FO₂
• SMILES: FC(C(O)=O)C
• InChI: InChI=1/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=9.37637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.069 g/mol
• logS: -0.23728
• SlogP: 0.8489
• Reactive groups: 0

Topological Properties

• Globularity: 0.185599
• Sterimol/B1: 2.41716
• Sterimol/B2: 2.57885
• Sterimol/B3: 2.96272
• Sterimol/B4: 3.16108
• Sterimol/L: 8.07056

Surface and Volume Properties

• Accessible surface: 236.177
• Positive charged surface: 128.502
• Negative charged surface: 107.675
• Volume: 76.25
• Hydrophobic surface: 76.4611
• Hydrophilic surface: 159.7159

Pharmacophoric Properties

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