NCID-ZINC01690879

MMsINC code: MMs02323081

• Type: Ionized
• Formula: C₁₁H₂₆NO+
• SMILES: OCC[NH+](C(CCC)CCC)CC
• InChI: InChI=1/C11H25NO/c1-4-7-11(8-5-2)12(6-3)9-10-13/h11,13H,4-10H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=19.1746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.335 g/mol
• logS: -1.67711
• SlogP: 0.8523
• Reactive groups: 0

Topological Properties

• Globularity: 0.332367
• Sterimol/B1: 2.4346
• Sterimol/B2: 4.21794
• Sterimol/B3: 4.52229
• Sterimol/B4: 7.013
• Sterimol/L: 12.2192

Surface and Volume Properties

• Accessible surface: 445.786
• Positive charged surface: 367.78
• Negative charged surface: 78.0063
• Volume: 232.25
• Hydrophobic surface: 340.346
• Hydrophilic surface: 105.44

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