NCID-ZINC01653890

MMsINC code: MMs02292777

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

Potential Energy
Epot(MMFF94)=19.2541 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: 0.282548
• Sterimol/B1: 2.34579
• Sterimol/B2: 2.39787
• Sterimol/B3: 4.20323
• Sterimol/B4: 4.91149
• Sterimol/L: 10.9882

Surface and Volume Properties

• Accessible surface: 346.294
• Positive charged surface: 234.814
• Negative charged surface: 111.48
• Volume: 160.625
• Hydrophobic surface: 156.335
• Hydrophilic surface: 189.959

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