ALFAAESAR-ZINC05189168

MMsINC code: MMs00025249

• Type: Neutral
• Formula: C₈H₁₈N+
• SMILES: [NH3+]CC1CCCCCC1
• InChI: InChI=1/C8H17N/c9-7-8-5-3-1-2-4-6-8/h8H,1-7,9H2/p+1

Potential Energy
Epot(MMFF94)=14.7542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.239 g/mol
• logS: -1.9471
• SlogP: 1.1987
• Reactive groups: 0

Topological Properties

• Globularity: 0.148858
• Sterimol/B1: 2.86693
• Sterimol/B2: 3.09814
• Sterimol/B3: 3.12452
• Sterimol/B4: 4.87186
• Sterimol/L: 10.3777

Surface and Volume Properties

• Accessible surface: 339.839
• Positive charged surface: 299.953
• Negative charged surface: 39.886
• Volume: 156.25
• Hydrophobic surface: 266.375
• Hydrophilic surface: 73.464

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