NCID-ZINC01698046

MMsINC code: MMs02328427

• Type: Neutral
• Formula: C₄H₆Br₂O₂
• SMILES: BrC(CC(O)=O)CBr
• InChI: InChI=1/C4H6Br2O2/c5-2-3(6)1-4(7)8/h3H,1-2H2,(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=3.99315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.898 g/mol
• logS: -1.65536
• SlogP: 2.0394
• Reactive groups: 1

Topological Properties

• Globularity: 0.112306
• Sterimol/B1: 2.34176
• Sterimol/B2: 2.75905
• Sterimol/B3: 3.21014
• Sterimol/B4: 4.57823
• Sterimol/L: 10.7371

Surface and Volume Properties

• Accessible surface: 322.795
• Positive charged surface: 124.134
• Negative charged surface: 198.661
• Volume: 144.375
• Hydrophobic surface: 84.8257
• Hydrophilic surface: 237.9693

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