PUBCHEM-ZINC06614265

MMsINC code: MMs03819387

• Type: Neutral
• Formula: C₅H₇F₃O₂
• SMILES: FC(F)(F)C(O)CC(=O)C
• InChI: InChI=1/C5H7F3O2/c1-3(9)2-4(10)5(6,7)8/h4,10H,2H2,1H3/t4-/m1/s1

Potential Energy
Epot(MMFF94)=32.3114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.103 g/mol
• logS: -0.69162
• SlogP: 1.3086
• Reactive groups: 1

Topological Properties

• Globularity: 0.14194
• Sterimol/B1: 2.77492
• Sterimol/B2: 3.02631
• Sterimol/B3: 3.03998
• Sterimol/B4: 3.59779
• Sterimol/L: 9.9744

Surface and Volume Properties

• Accessible surface: 299.623
• Positive charged surface: 132.88
• Negative charged surface: 166.742
• Volume: 119.125
• Hydrophobic surface: 126.845
• Hydrophilic surface: 172.778

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