NCID-ZINC01587838

MMsINC code: MMs02243534

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OCC[NH2+]CCCC
• InChI: InChI=1/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=3.7965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.17475
• SlogP: -0.6578
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666438
• Sterimol/B1: 2.67122
• Sterimol/B2: 2.75837
• Sterimol/B3: 2.85519
• Sterimol/B4: 3.64092
• Sterimol/L: 12.1445

Surface and Volume Properties

• Accessible surface: 347.544
• Positive charged surface: 301.681
• Negative charged surface: 45.8633
• Volume: 141.25
• Hydrophobic surface: 250.643
• Hydrophilic surface: 96.901

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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