PUBCHEM-ZINC02032058

MMsINC code: MMs02859113

• Type: Ionized
• Formula: C₄H₃Br₂O₂-
• 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)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=17.9634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.874 g/mol
• logS: -2.67817
• SlogP: 0.9754
• Reactive groups: 0

Topological Properties

• Globularity: 0.112532
• Sterimol/B1: 2.95534
• Sterimol/B2: 2.95597
• Sterimol/B3: 4.44583
• Sterimol/B4: 4.46569
• Sterimol/L: 8.25551

Surface and Volume Properties

• Accessible surface: 314.309
• Positive charged surface: 57.9766
• Negative charged surface: 256.332
• Volume: 136.75
• Hydrophobic surface: 236.601
• Hydrophilic surface: 77.708

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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