NCID-ZINC01615140

MMsINC code: MMs02264892

• Type: Neutral
• Formula: C₃H₃F₂NO₃
• SMILES: FC(F)(C(=O)N)C(O)=O
• InChI: InChI=1/C3H3F2NO3/c4-3(5,1(6)7)2(8)9/h(H2,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=44.2863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.057 g/mol
• logS: -0.56828
• SlogP: -0.3885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0815177
• Sterimol/B1: 2.55912
• Sterimol/B2: 2.68366
• Sterimol/B3: 2.88965
• Sterimol/B4: 3.34571
• Sterimol/L: 9.0004

Surface and Volume Properties

• Accessible surface: 257.728
• Positive charged surface: 109.633
• Negative charged surface: 148.094
• Volume: 91.375
• Hydrophobic surface: 0
• Hydrophilic surface: 257.728

Pharmacophoric Properties

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