ACROSORGANICS-ZINC01718542

MMsINC code: MMs00011601

• Type: Neutral
• Formula: C₃H₃BrO₃
• SMILES: BrCC(=O)C(O)=O
• InChI: InChI=1/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

Potential Energy
Epot(MMFF94)=19.593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.958 g/mol
• logS: -1.01126
• SlogP: 0.035
• Reactive groups: 1

Topological Properties

• Globularity: 0.0477517
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.37532
• Sterimol/B3: 2.78386
• Sterimol/B4: 3.78595
• Sterimol/L: 9.59844

Surface and Volume Properties

• Accessible surface: 269.827
• Positive charged surface: 101.082
• Negative charged surface: 168.745
• Volume: 102.875
• Hydrophobic surface: 39.3341
• Hydrophilic surface: 230.4929

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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