ALFAAESAR-ZINC00038386

MMsINC code: MMs00019254

• Type: Ionized
• Formula: C₈H₆BrO₂-
• SMILES: Brc1cc(ccc1C)C(=O)[O-]
• InChI: InChI=1/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=28.6216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 214.038 g/mol
• logS: -2.86559
• SlogP: 1.12102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0183953
• Sterimol/B1: 2.37976
• Sterimol/B2: 2.38037
• Sterimol/B3: 3.56386
• Sterimol/B4: 5.13194
• Sterimol/L: 10.2307

Surface and Volume Properties

• Accessible surface: 346.444
• Positive charged surface: 120.592
• Negative charged surface: 225.853
• Volume: 161.75
• Hydrophobic surface: 256.4
• Hydrophilic surface: 90.044

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