OAKWOOD-ZINC04243637

MMsINC code: MMs02548815

• Type: Neutral
• Formula: C₁₀H₇F₃O₂
• SMILES: Fc1ccc(cc1)/C(/O)=C/C(=O)C(F)F
• InChI: InChI=1/C10H7F3O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-5,10,14H/b8-5-

Potential Energy
Epot(MMFF94)=48.0494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.158 g/mol
• logS: -2.69278
• SlogP: 2.9787
• Reactive groups: 1

Topological Properties

• Globularity: 0.0114282
• Sterimol/B1: 2.24395
• Sterimol/B2: 2.48772
• Sterimol/B3: 2.65095
• Sterimol/B4: 5.2674
• Sterimol/L: 12.8731

Surface and Volume Properties

• Accessible surface: 379.779
• Positive charged surface: 159.114
• Negative charged surface: 220.665
• Volume: 173.5
• Hydrophobic surface: 241.658
• Hydrophilic surface: 138.121

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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