PUBCHEM-ZINC05112709

MMsINC code: MMs03201128

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

Potential Energy
Epot(MMFF94)=31.6837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.854 g/mol
• logS: -1.98552
• SlogP: 1.1759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776489
• Sterimol/B1: 2.54464
• Sterimol/B2: 3.07129
• Sterimol/B3: 3.71213
• Sterimol/B4: 3.90355
• Sterimol/L: 9.50553

Surface and Volume Properties

• Accessible surface: 300.651
• Positive charged surface: 75.6778
• Negative charged surface: 224.973
• Volume: 126.625
• Hydrophobic surface: 18.116
• Hydrophilic surface: 282.535

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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