ALFAAESAR-ZINC05018516

MMsINC code: MMs00025197

• Type: Neutral
• Formula: C₃H₃F₃O₃
• SMILES: FC(F)(F)C(O)C(O)=O
• InChI: InChI=1/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m1/s1

Potential Energy
Epot(MMFF94)=19.8103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.048 g/mol
• logS: -0.46683
• SlogP: 0.4141
• Reactive groups: 1

Topological Properties

• Globularity: 0.246011
• Sterimol/B1: 2.53898
• Sterimol/B2: 3.06781
• Sterimol/B3: 3.64045
• Sterimol/B4: 3.78828
• Sterimol/L: 8.02676

Surface and Volume Properties

• Accessible surface: 256.059
• Positive charged surface: 93.1802
• Negative charged surface: 162.879
• Volume: 89.625
• Hydrophobic surface: 19.0123
• Hydrophilic surface: 237.0467

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