PUBCHEM-ZINC04202433

MMsINC code: MMs03098790

• Type: Ionized
• Formula: C₇H₅BrNO₂-
• SMILES: BrCc1nc(ccc1)C(=O)[O-]
• InChI: InChI=1/C7H6BrNO2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,4H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=51.4747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.026 g/mol
• logS: -1.72952
• SlogP: 0.6064
• Reactive groups: 1

Topological Properties

• Globularity: 0.0490497
• Sterimol/B1: 2.37202
• Sterimol/B2: 2.56562
• Sterimol/B3: 3.73691
• Sterimol/B4: 6.14853
• Sterimol/L: 10.898

Surface and Volume Properties

• Accessible surface: 347.933
• Positive charged surface: 132.481
• Negative charged surface: 215.452
• Volume: 155.375
• Hydrophobic surface: 149.903
• Hydrophilic surface: 198.03

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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