SIAL-ZINC04831024

MMsINC code: MMs03926366

• Type: Ionized
• Formula: C₅H₆BrO₂-
• SMILES: BrC\C(=C/C(=O)[O-])\C
• InChI: InChI=1/C5H7BrO2/c1-4(3-6)2-5(7)8/h2H,3H2,1H3,(H,7,8)/p-1/b4-2+

Potential Energy
Epot(MMFF94)=11.0093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.005 g/mol
• logS: -1.46313
• SlogP: 0.0775
• Reactive groups: 1

Topological Properties

• Globularity: 0.144362
• Sterimol/B1: 1.969
• Sterimol/B2: 2.47753
• Sterimol/B3: 3.55702
• Sterimol/B4: 4.81249
• Sterimol/L: 9.53324

Surface and Volume Properties

• Accessible surface: 309.91
• Positive charged surface: 122.721
• Negative charged surface: 187.189
• Volume: 129.875
• Hydrophobic surface: 109.674
• Hydrophilic surface: 200.236

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