NCID-ZINC01621865

MMsINC code: MMs02269698

• Type: Neutral
• Formula: C₃H₄Br₂O₂
• SMILES: BrC(Br)CC(O)=O
• InChI: InChI=1/C3H4Br2O2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-5.28939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 231.871 g/mol
• logS: -1.53609
• SlogP: 1.9969
• Reactive groups: 1

Topological Properties

• Globularity: 0.143195
• Sterimol/B1: 2.36251
• Sterimol/B2: 2.83165
• Sterimol/B3: 3.10207
• Sterimol/B4: 4.56027
• Sterimol/L: 9.58201

Surface and Volume Properties

• Accessible surface: 299.129
• Positive charged surface: 90.0271
• Negative charged surface: 209.101
• Volume: 127.25
• Hydrophobic surface: 49.9296
• Hydrophilic surface: 249.1994

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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