PUBCHEM-ZINC05112709

MMsINC code: MMs03201129

• Type: Ionized
• Formula: C₃HBr₂O₃-
• SMILES: BrC(Br)C(=O)C(=O)[O-]
• InChI: InChI=1/C3H2Br2O3/c4-2(5)1(6)3(7)8/h2H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=27.9928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.846 g/mol
• logS: -2.24597
• SlogP: -0.1588
• Reactive groups: 0

Topological Properties

• Globularity: 0.239016
• Sterimol/B1: 3.03976
• Sterimol/B2: 3.51209
• Sterimol/B3: 3.73225
• Sterimol/B4: 3.91205
• Sterimol/L: 8.72681

Surface and Volume Properties

• Accessible surface: 298.039
• Positive charged surface: 34.7344
• Negative charged surface: 263.305
• Volume: 125.625
• Hydrophobic surface: 10.252
• Hydrophilic surface: 287.787

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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