ALFAAESAR-ZINC01764708

MMsINC code: MMs00022162

• Type: Ionized
• Formula: C₈H₆BrO₂-
• SMILES: Brc1cc(C)c(cc1)C(=O)[O-]
• InChI: InChI=1/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=31.4878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 214.038 g/mol
• logS: -3.17904
• SlogP: 1.12102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358088
• Sterimol/B1: 2.26027
• Sterimol/B2: 2.46012
• Sterimol/B3: 2.53509
• Sterimol/B4: 6.02646
• Sterimol/L: 10.329

Surface and Volume Properties

• Accessible surface: 342.293
• Positive charged surface: 118.731
• Negative charged surface: 223.562
• Volume: 160.125
• Hydrophobic surface: 263.108
• Hydrophilic surface: 79.185

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