ACROSORGANICS-ZINC00056594

MMsINC code: MMs00003250

• Type: Ionized
• Formula: C₇H₄BrO₄-
• SMILES: Brc1cc(C(=O)[O-])c(O)cc1O
• InChI: InChI=1/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=4.39154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.009 g/mol
• logS: -1.98122
• SlogP: 0.2238
• Reactive groups: 0

Topological Properties

• Globularity: 1.73575e-08
• Sterimol/B1: 2.16578
• Sterimol/B2: 2.16622
• Sterimol/B3: 3.03575
• Sterimol/B4: 5.28858
• Sterimol/L: 9.97388

Surface and Volume Properties

• Accessible surface: 330.927
• Positive charged surface: 103.578
• Negative charged surface: 227.35
• Volume: 151.25
• Hydrophobic surface: 179.034
• Hydrophilic surface: 151.893

Pharmacophoric Properties

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