ENAMINE-ZINC03163715

MMsINC code: MMs01291829

• Type: Neutral
• Formula: C₄H₅F₃O₂
• SMILES: FC(F)(F)C(O)CC=O
• InChI: InChI=1/C4H5F3O2/c5-4(6,7)3(9)1-2-8/h2-3,9H,1H2/t3-/m1/s1

Potential Energy
Epot(MMFF94)=27.1575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.076 g/mol
• logS: -0.38546
• SlogP: 0.9185
• Reactive groups: 1

Topological Properties

• Globularity: 0.212651
• Sterimol/B1: 2.51702
• Sterimol/B2: 2.78387
• Sterimol/B3: 3.40186
• Sterimol/B4: 3.83069
• Sterimol/L: 8.87481

Surface and Volume Properties

• Accessible surface: 271.379
• Positive charged surface: 114.596
• Negative charged surface: 156.783
• Volume: 100.625
• Hydrophobic surface: 67.3185
• Hydrophilic surface: 204.0605

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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