SIAL-ZINC03074794

MMsINC code: MMs03914868

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

Potential Energy
Epot(MMFF94)=17.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.898 g/mol
• logS: -2.10065
• SlogP: 2.0394
• Reactive groups: 1

Topological Properties

• Globularity: 0.295489
• Sterimol/B1: 2.20966
• Sterimol/B2: 2.56849
• Sterimol/B3: 4.78302
• Sterimol/B4: 4.81351
• Sterimol/L: 9.6289

Surface and Volume Properties

• Accessible surface: 311.585
• Positive charged surface: 111.346
• Negative charged surface: 200.239
• Volume: 144.25
• Hydrophobic surface: 70.8645
• Hydrophilic surface: 240.7205

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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