PUBCHEM-ZINC04202433

MMsINC code: MMs03098789

• Type: Neutral
• Formula: C₇H₆BrNO₂
• 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)

Potential Energy
Epot(MMFF94)=40.9923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.034 g/mol
• logS: -1.46907
• SlogP: 1.9411
• Reactive groups: 1

Topological Properties

• Globularity: 0.0468715
• Sterimol/B1: 2.22474
• Sterimol/B2: 2.55014
• Sterimol/B3: 3.78381
• Sterimol/B4: 5.88205
• Sterimol/L: 10.2346

Surface and Volume Properties

• Accessible surface: 355.026
• Positive charged surface: 160.733
• Negative charged surface: 194.293
• Volume: 158.625
• Hydrophobic surface: 142.505
• Hydrophilic surface: 212.521

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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