NCID-ZINC01592673

MMsINC code: MMs02247124

• Type: Ionized
• Formula: C₆H₁₀BrO₂-
• SMILES: BrC(C(CC)C)C(=O)[O-]
• InChI: InChI=1/C6H11BrO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=22.9463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.048 g/mol
• logS: -2.18633
• SlogP: 0.9658
• Reactive groups: 0

Topological Properties

• Globularity: 0.201697
• Sterimol/B1: 2.68576
• Sterimol/B2: 3.02173
• Sterimol/B3: 3.8529
• Sterimol/B4: 4.594
• Sterimol/L: 10.232

Surface and Volume Properties

• Accessible surface: 330.298
• Positive charged surface: 156.467
• Negative charged surface: 173.832
• Volume: 153.25
• Hydrophobic surface: 144.019
• Hydrophilic surface: 186.279

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1