PUBCHEM-ZINC04829246

MMsINC code: MMs03176544

• Type: Ionized
• Formula: C₉H₂₀N+
• SMILES: [NH3+]CC1CCCCCCC1
• InChI: InChI=1/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2/p+1

Potential Energy
Epot(MMFF94)=21.3946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.266 g/mol
• logS: -2.46232
• SlogP: 1.5888
• Reactive groups: 0

Topological Properties

• Globularity: 0.227065
• Sterimol/B1: 2.24214
• Sterimol/B2: 3.70667
• Sterimol/B3: 4.25863
• Sterimol/B4: 4.56352
• Sterimol/L: 10.1367

Surface and Volume Properties

• Accessible surface: 353.362
• Positive charged surface: 317.421
• Negative charged surface: 35.941
• Volume: 175.125
• Hydrophobic surface: 281.065
• Hydrophilic surface: 72.297

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