APOLLO-ZINC02506843

MMsINC code: MMs00052313

• Type: Ionized
• Formula: C₇H₂BrF₂O₂-
• SMILES: Brc1cc(F)c(C(=O)[O-])c(F)c1
• InChI: InChI=1/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=10.7087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.991 g/mol
• logS: -3.29508
• SlogP: 1.0908
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408833
• Sterimol/B1: 2.66023
• Sterimol/B2: 2.79141
• Sterimol/B3: 2.87419
• Sterimol/B4: 5.07585
• Sterimol/L: 10.7122

Surface and Volume Properties

• Accessible surface: 333.689
• Positive charged surface: 73.8606
• Negative charged surface: 259.828
• Volume: 147
• Hydrophobic surface: 248.179
• Hydrophilic surface: 85.51

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