ACROSORGANICS-ZINC02004208

MMsINC code: MMs00012273

• Type: Neutral
• Formula: C₄H₅BrO₄
• SMILES: BrC(CC(O)=O)C(O)=O
• InChI: InChI=1/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-1.55079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.984 g/mol
• logS: -0.55767
• SlogP: 0.7291
• Reactive groups: 1

Topological Properties

• Globularity: 0.107321
• Sterimol/B1: 2.26765
• Sterimol/B2: 2.60283
• Sterimol/B3: 3.48727
• Sterimol/B4: 4.55464
• Sterimol/L: 10.1949

Surface and Volume Properties

• Accessible surface: 304.073
• Positive charged surface: 129.857
• Negative charged surface: 174.216
• Volume: 123.875
• Hydrophobic surface: 49.5101
• Hydrophilic surface: 254.5629

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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