NCID-ZINC01615139

MMsINC code: MMs02264890

• Type: Neutral
• Formula: C₃H₄FNO₃
• SMILES: FC(C(=O)N)C(O)=O
• InChI: InChI=1/C3H4FNO3/c4-1(2(5)6)3(7)8/h1H,(H2,5,6)(H,7,8)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=20.4601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.067 g/mol
• logS: -0.18863
• SlogP: -0.6857
• Reactive groups: 0

Topological Properties

• Globularity: 0.150862
• Sterimol/B1: 2.49306
• Sterimol/B2: 2.87431
• Sterimol/B3: 2.89234
• Sterimol/B4: 3.80001
• Sterimol/L: 8.65558

Surface and Volume Properties

• Accessible surface: 257.174
• Positive charged surface: 132.834
• Negative charged surface: 124.34
• Volume: 88
• Hydrophobic surface: 14.302
• Hydrophilic surface: 242.872

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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