NCID-ZINC01610513

MMsINC code: MMs02261351

• Type: Ionized
• Formula: C₃H₄BrO₃-
• SMILES: BrCC(O)C(=O)[O-]
• InChI: InChI=1/C3H5BrO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=17.1562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.966 g/mol
• logS: -0.73782
• SlogP: -1.5079
• Reactive groups: 1

Topological Properties

• Globularity: 0.230215
• Sterimol/B1: 2.55045
• Sterimol/B2: 3.30902
• Sterimol/B3: 3.44507
• Sterimol/B4: 3.61877
• Sterimol/L: 8.96493

Surface and Volume Properties

• Accessible surface: 271.546
• Positive charged surface: 93.7247
• Negative charged surface: 177.821
• Volume: 104.25
• Hydrophobic surface: 57.0862
• Hydrophilic surface: 214.4598

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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