APOLLO-ZINC02530668

MMsINC code: MMs00052968

• Type: Neutral
• Formula: C₅H₅BrF₄O₂
• SMILES: BrC(F)(F)C(F)(F)CCC(O)=O
• InChI: InChI=1/C5H5BrF4O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)

Potential Energy
Epot(MMFF94)=18.8452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 252.989 g/mol
• logS: -2.22624
• SlogP: 3.314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0929954
• Sterimol/B1: 2.25276
• Sterimol/B2: 2.63806
• Sterimol/B3: 2.63908
• Sterimol/B4: 3.78411
• Sterimol/L: 12.0664

Surface and Volume Properties

• Accessible surface: 343.707
• Positive charged surface: 100.114
• Negative charged surface: 243.593
• Volume: 146.25
• Hydrophobic surface: 58.4997
• Hydrophilic surface: 285.2073

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