APOLLO-ZINC01732025

MMsINC code: MMs00049921

• Type: Ionized
• Formula: C₇H₃BrFO₂-
• SMILES: Brc1cccc(F)c1C(=O)[O-]
• InChI: InChI=1/C7H4BrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=19.9637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 218.001 g/mol
• logS: -3.0001
• SlogP: 0.9517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544596
• Sterimol/B1: 2.94651
• Sterimol/B2: 2.94666
• Sterimol/B3: 3.95352
• Sterimol/B4: 4.96309
• Sterimol/L: 9.23415

Surface and Volume Properties

• Accessible surface: 322.699
• Positive charged surface: 84.8988
• Negative charged surface: 237.8
• Volume: 144.375
• Hydrophobic surface: 245.399
• Hydrophilic surface: 77.3

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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