NCID-ZINC01562264

MMsINC code: MMs02224254

• Type: Ionized
• Formula: C₁₀H₂₂NO+
• SMILES: OCC[NH+]1CCCCCCCC1
• InChI: InChI=1/C10H21NO/c12-10-9-11-7-5-3-1-2-4-6-8-11/h12H,1-10H2/p+1

Potential Energy
Epot(MMFF94)=35.4518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.292 g/mol
• logS: -1.24786
• SlogP: 0.2178
• Reactive groups: 0

Topological Properties

• Globularity: 0.237353
• Sterimol/B1: 2.6879
• Sterimol/B2: 3.22234
• Sterimol/B3: 4.0201
• Sterimol/B4: 5.38977
• Sterimol/L: 10.7192

Surface and Volume Properties

• Accessible surface: 386.294
• Positive charged surface: 340.341
• Negative charged surface: 45.953
• Volume: 199.625
• Hydrophobic surface: 327.166
• Hydrophilic surface: 59.128

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