PUBCHEM-ZINC02584585

MMsINC code: MMs02904637

• Type: Ionized
• Formula: C₉H₂₂N+
• SMILES: [NH3+]CCCCCCC(C)C
• InChI: InChI=1/C9H21N/c1-9(2)7-5-3-4-6-8-10/h9H,3-8,10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=2.71413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -2.87781
• SlogP: 1.8348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437804
• Sterimol/B1: 2.24544
• Sterimol/B2: 2.57526
• Sterimol/B3: 3.25257
• Sterimol/B4: 4.74981
• Sterimol/L: 14.556

Surface and Volume Properties

• Accessible surface: 415.23
• Positive charged surface: 362.13
• Negative charged surface: 53.1001
• Volume: 187.5
• Hydrophobic surface: 296.318
• Hydrophilic surface: 118.912

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