CHEMBRIDGE-ZINC04948499

MMsINC code: MMs00812794

• Type: Ionized
• Formula: C₆H₃BrO₄-2
• SMILES: Br\C=C/C=C(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H5BrO4/c7-3-1-2-4(5(8)9)6(10)11/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1+

Potential Energy
Epot(MMFF94)=8.70318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 218.99 g/mol
• logS: -1.98463
• SlogP: -1.5699
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487327
• Sterimol/B1: 2.69356
• Sterimol/B2: 2.99232
• Sterimol/B3: 3.74887
• Sterimol/B4: 4.09627
• Sterimol/L: 11.4324

Surface and Volume Properties

• Accessible surface: 347.521
• Positive charged surface: 68.8148
• Negative charged surface: 278.706
• Volume: 146.5
• Hydrophobic surface: 171.961
• Hydrophilic surface: 175.56

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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