ACROSORGANICS-ZINC02038000

MMsINC code: MMs00012605

• Type: Ionized
• Formula: C₆H₁₀BrO₂-
• SMILES: BrCCCCCC(=O)[O-]
• InChI: InChI=1/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=3.1724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.048 g/mol
• logS: -1.42759
• SlogP: 0.6916
• Reactive groups: 1

Topological Properties

• Globularity: 0.0683079
• Sterimol/B1: 2.2067
• Sterimol/B2: 2.37707
• Sterimol/B3: 2.37814
• Sterimol/B4: 3.73636
• Sterimol/L: 12.9258

Surface and Volume Properties

• Accessible surface: 353.959
• Positive charged surface: 176.108
• Negative charged surface: 177.851
• Volume: 151.125
• Hydrophobic surface: 162.107
• Hydrophilic surface: 191.852

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