ALFAAESAR-ZINC05239522

MMsINC code: MMs00025749

• Type: Neutral
• Formula: C₅H₂Br₂O₃
• SMILES: Brc1cc(oc1Br)C(O)=O
• InChI: InChI=1/C5H2Br2O3/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)

Potential Energy
Epot(MMFF94)=9.66903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 269.876 g/mol
• logS: -3.59789
• SlogP: 2.5028
• Reactive groups: 0

Topological Properties

• Globularity: 1.34987e-07
• Sterimol/B1: 2.16506
• Sterimol/B2: 2.16758
• Sterimol/B3: 2.5432
• Sterimol/B4: 5.40768
• Sterimol/L: 10.5115

Surface and Volume Properties

• Accessible surface: 341.716
• Positive charged surface: 88.3306
• Negative charged surface: 253.386
• Volume: 149.75
• Hydrophobic surface: 227.296
• Hydrophilic surface: 114.42

Pharmacophoric Properties

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