SIAL-ZINC03074794

MMsINC code: MMs03914869

• Type: Ionized
• Formula: C₄H₅Br₂O₂-
• SMILES: BrC(C(=O)[O-])(CBr)C
• InChI: InChI=1/C4H6Br2O2/c1-4(6,2-5)3(7)8/h2H2,1H3,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=21.2335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.89 g/mol
• logS: -2.3611
• SlogP: 0.7047
• Reactive groups: 1

Topological Properties

• Globularity: 0.380629
• Sterimol/B1: 2.60992
• Sterimol/B2: 2.61277
• Sterimol/B3: 4.61644
• Sterimol/B4: 5.34471
• Sterimol/L: 8.31062

Surface and Volume Properties

• Accessible surface: 312.318
• Positive charged surface: 86.1632
• Negative charged surface: 226.154
• Volume: 142
• Hydrophobic surface: 72.5963
• Hydrophilic surface: 239.7217

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