PUBCHEM-ZINC06072521

MMsINC code: MMs03525366

• Type: Neutral
• Formula: C₃H₅F₂NO₂
• SMILES: FC(F)C(N)C(O)=O
• InChI: InChI=1/C3H5F2NO2/c4-2(5)1(6)3(7)8/h1-2H,6H2,(H,7,8)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=29.1357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.074 g/mol
• logS: 0.19415
• SlogP: 0.0833
• Reactive groups: 1

Topological Properties

• Globularity: 0.214411
• Sterimol/B1: 2.55076
• Sterimol/B2: 3.19719
• Sterimol/B3: 3.31199
• Sterimol/B4: 3.81547
• Sterimol/L: 7.98665

Surface and Volume Properties

• Accessible surface: 258.337
• Positive charged surface: 133.062
• Negative charged surface: 125.274
• Volume: 90.5
• Hydrophobic surface: 35.3395
• Hydrophilic surface: 222.9975

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