PUBCHEM-ZINC06384785

MMsINC code: MMs03699063

• Type: Neutral
• Formula: C₄H₅BrO₄
• SMILES: BrC(C(OC)=O)C(O)=O
• InChI: InChI=1/C4H5BrO4/c1-9-4(8)2(5)3(6)7/h2H,1H3,(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=15.9297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.984 g/mol
• logS: -1.08808
• SlogP: 0.4274
• Reactive groups: 0

Topological Properties

• Globularity: 0.113127
• Sterimol/B1: 2.53761
• Sterimol/B2: 2.64079
• Sterimol/B3: 3.21078
• Sterimol/B4: 4.88976
• Sterimol/L: 9.90651

Surface and Volume Properties

• Accessible surface: 317.754
• Positive charged surface: 155.456
• Negative charged surface: 162.298
• Volume: 127
• Hydrophobic surface: 108.783
• Hydrophilic surface: 208.971

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