NCID-ZINC01649048

MMsINC code: MMs02289078

• Type: Ionized
• Formula: C₁₀H₂₂NO+
• SMILES: OCC(C[NH+]1CCCCC1)(C)C
• InChI: InChI=1/C10H21NO/c1-10(2,9-12)8-11-6-4-3-5-7-11/h12H,3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=24.2332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.292 g/mol
• logS: -0.62096
• SlogP: 0.0737
• Reactive groups: 0

Topological Properties

• Globularity: 0.17551
• Sterimol/B1: 2.34538
• Sterimol/B2: 2.45516
• Sterimol/B3: 4.20025
• Sterimol/B4: 4.94898
• Sterimol/L: 11.4199

Surface and Volume Properties

• Accessible surface: 390.46
• Positive charged surface: 320.913
• Negative charged surface: 69.5465
• Volume: 200.125
• Hydrophobic surface: 307.884
• Hydrophilic surface: 82.576

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