PUBCHEM-ZINC05411260

MMsINC code: MMs03260416

• Type: Ionized
• Formula: C₄H₅Br₂O₂-
• SMILES: BrC(CC(=O)[O-])CBr
• InChI: InChI=1/C4H6Br2O2/c5-2-3(6)1-4(7)8/h3H,1-2H2,(H,7,8)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=4.03945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.89 g/mol
• logS: -1.91581
• SlogP: 0.7047
• Reactive groups: 1

Topological Properties

• Globularity: 0.202858
• Sterimol/B1: 2.20172
• Sterimol/B2: 2.89587
• Sterimol/B3: 3.87926
• Sterimol/B4: 4.11945
• Sterimol/L: 10.2803

Surface and Volume Properties

• Accessible surface: 319.283
• Positive charged surface: 87.8832
• Negative charged surface: 231.4
• Volume: 142.5
• Hydrophobic surface: 72.0082
• Hydrophilic surface: 247.2748

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1