ALFAAESAR-ZINC00038386

MMsINC code: MMs00019253

• Type: Neutral
• Formula: C₈H₇BrO₂
• 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)

Potential Energy
Epot(MMFF94)=27.0847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.046 g/mol
• logS: -2.60514
• SlogP: 2.45572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0149225
• Sterimol/B1: 2.17705
• Sterimol/B2: 2.51227
• Sterimol/B3: 3.81427
• Sterimol/B4: 4.94134
• Sterimol/L: 10.7135

Surface and Volume Properties

• Accessible surface: 352.917
• Positive charged surface: 151.06
• Negative charged surface: 201.857
• Volume: 162.625
• Hydrophobic surface: 254.905
• Hydrophilic surface: 98.012

Pharmacophoric Properties

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