APOLLO-ZINC01732026

MMsINC code: MMs00049922

• Type: Neutral
• Formula: C₇H₄BrFO₂
• SMILES: Brc1c(cccc1F)C(O)=O
• InChI: InChI=1/C7H4BrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=32.3363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 219.009 g/mol
• logS: -2.73965
• SlogP: 2.2864
• Reactive groups: 0

Topological Properties

• Globularity: 2.30045e-07
• Sterimol/B1: 2.16408
• Sterimol/B2: 2.16792
• Sterimol/B3: 2.47879
• Sterimol/B4: 6.47459
• Sterimol/L: 9.84351

Surface and Volume Properties

• Accessible surface: 322.65
• Positive charged surface: 126.673
• Negative charged surface: 195.977
• Volume: 147.5
• Hydrophobic surface: 240.55
• Hydrophilic surface: 82.1

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