PUBCHEM-ZINC02510859

MMsINC code: MMs02891012

• Type: Ionized
• Formula: C₁₀H₂₃BrN+
• SMILES: BrCCCCCCCCCC[NH3+]
• InChI: InChI=1/C10H22BrN/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10,12H2/p+1

Potential Energy
Epot(MMFF94)=-0.419554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.205 g/mol
• logS: -3.219
• SlogP: 2.744
• Reactive groups: 1

Topological Properties

• Globularity: 0.0266363
• Sterimol/B1: 2.37624
• Sterimol/B2: 2.37736
• Sterimol/B3: 2.38073
• Sterimol/B4: 3.02698
• Sterimol/L: 18.4684

Surface and Volume Properties

• Accessible surface: 498.394
• Positive charged surface: 377.131
• Negative charged surface: 121.264
• Volume: 233
• Hydrophobic surface: 322.072
• Hydrophilic surface: 176.322

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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