PUBCHEM-ZINC03651752

MMsINC code: MMs03034243

• Type: Neutral
• Formula: C₄H₅BrO₃
• SMILES: BrC(C(=O)C(O)=O)C
• InChI: InChI=1/C4H5BrO3/c1-2(5)3(6)4(7)8/h2H,1H3,(H,7,8)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=22.0786 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.985 g/mol
• logS: -1.33847
• SlogP: 0.8434
• Reactive groups: 0

Topological Properties

• Globularity: 0.152122
• Sterimol/B1: 2.37571
• Sterimol/B2: 2.48973
• Sterimol/B3: 3.34571
• Sterimol/B4: 4.83477
• Sterimol/L: 9.07339

Surface and Volume Properties

• Accessible surface: 297.504
• Positive charged surface: 118.72
• Negative charged surface: 178.784
• Volume: 119.25
• Hydrophobic surface: 60.967
• Hydrophilic surface: 236.537

Pharmacophoric Properties

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