NCID-ZINC01698046

MMsINC code: MMs02328428

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=4.0393 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: 0.20295
• Sterimol/B1: 2.20093
• Sterimol/B2: 2.89614
• Sterimol/B3: 3.87982
• Sterimol/B4: 4.1187
• Sterimol/L: 10.2789

Surface and Volume Properties

• Accessible surface: 319.656
• Positive charged surface: 87.3472
• Negative charged surface: 232.308
• Volume: 142.5
• Hydrophobic surface: 71.4722
• Hydrophilic surface: 248.1838

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