ALFAAESAR-ZINC00167196

MMsINC code: MMs00020653

• Type: Neutral
• Formula: C₈H₆F₂O₃
• SMILES: FC(F)Oc1ccc(cc1)C(O)=O
• InChI: InChI=1/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)

Potential Energy
Epot(MMFF94)=37.3964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.129 g/mol
• logS: -1.48853
• SlogP: 2.4061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0210302
• Sterimol/B1: 2.63694
• Sterimol/B2: 2.64019
• Sterimol/B3: 2.72046
• Sterimol/B4: 4.88347
• Sterimol/L: 11.6398

Surface and Volume Properties

• Accessible surface: 340.016
• Positive charged surface: 163.708
• Negative charged surface: 176.308
• Volume: 148.125
• Hydrophobic surface: 157.934
• Hydrophilic surface: 182.082

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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