ACROSORGANICS-ZINC01699452

MMsINC code: MMs00011319

• Type: Ionized
• Formula: C₆H₁₀BrO₂-
• SMILES: BrC(CCCC)C(=O)[O-]
• InChI: InChI=1/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=15.0269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.048 g/mol
• logS: -2.49978
• SlogP: 1.1099
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969088
• Sterimol/B1: 2.58935
• Sterimol/B2: 3.44847
• Sterimol/B3: 3.59234
• Sterimol/B4: 3.81095
• Sterimol/L: 11.411

Surface and Volume Properties

• Accessible surface: 345.194
• Positive charged surface: 169.087
• Negative charged surface: 176.108
• Volume: 149.75
• Hydrophobic surface: 163.055
• Hydrophilic surface: 182.139

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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