NCID-ZINC01653891

MMsINC code: MMs02292779

• Type: Neutral
• Formula: C₆H₁₅BrN+
• SMILES: BrCCC(C[NH3+])(C)C
• InChI: InChI=1/C6H14BrN/c1-6(2,5-8)3-4-7/h3-5,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=17.5459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.097 g/mol
• logS: -1.15812
• SlogP: 1.0395
• Reactive groups: 1

Topological Properties

• Globularity: 0.307647
• Sterimol/B1: 2.19659
• Sterimol/B2: 2.3983
• Sterimol/B3: 4.3785
• Sterimol/B4: 4.90873
• Sterimol/L: 10.8463

Surface and Volume Properties

• Accessible surface: 345.956
• Positive charged surface: 220.816
• Negative charged surface: 125.141
• Volume: 162.375
• Hydrophobic surface: 156.919
• Hydrophilic surface: 189.037

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