PUBCHEM-ZINC02032058

MMsINC code: MMs02859112

• Type: Neutral
• Formula: C₄H₄Br₂O₂
• SMILES: Br\C(=C(/Br)\C)\C(O)=O
• InChI: InChI=1/C4H4Br2O2/c1-2(5)3(6)4(7)8/h1H3,(H,7,8)/b3-2+

Potential Energy
Epot(MMFF94)=34.0608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 243.882 g/mol
• logS: -2.41772
• SlogP: 2.3101
• Reactive groups: 0

Topological Properties

• Globularity: 0.0312432
• Sterimol/B1: 2.37487
• Sterimol/B2: 2.37524
• Sterimol/B3: 4.2994
• Sterimol/B4: 4.59974
• Sterimol/L: 9.0695

Surface and Volume Properties

• Accessible surface: 309.837
• Positive charged surface: 96.901
• Negative charged surface: 212.936
• Volume: 137.5
• Hydrophobic surface: 230.302
• Hydrophilic surface: 79.535

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