OAKWOOD-ZINC02559539

MMsINC code: MMs02546173

• Type: Neutral
• Formula: C₃H₅F₂NO₂
• SMILES: FC(F)(CN)C(O)=O
• InChI: InChI=1/C3H5F2NO2/c4-3(5,1-6)2(7)8/h1,6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=40.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.074 g/mol
• logS: 0.01892
• SlogP: 0.0849
• Reactive groups: 0

Topological Properties

• Globularity: 0.111016
• Sterimol/B1: 2.50094
• Sterimol/B2: 2.58288
• Sterimol/B3: 2.76398
• Sterimol/B4: 3.33347
• Sterimol/L: 9.06861

Surface and Volume Properties

• Accessible surface: 263.275
• Positive charged surface: 140.672
• Negative charged surface: 122.604
• Volume: 92.125
• Hydrophobic surface: 42.1642
• Hydrophilic surface: 221.1108

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