NCID-ZINC01677399

MMsINC code: MMs02312391

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OCC[NH+](C(C)C)C
• InChI: InChI=1/C6H15NO/c1-6(2)7(3)4-5-8/h6,8H,4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=17.4714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.08408
• SlogP: -1.0982
• Reactive groups: 0

Topological Properties

• Globularity: 0.381821
• Sterimol/B1: 2.20189
• Sterimol/B2: 2.66405
• Sterimol/B3: 3.997
• Sterimol/B4: 5.16069
• Sterimol/L: 8.81993

Surface and Volume Properties

• Accessible surface: 323.23
• Positive charged surface: 277.405
• Negative charged surface: 45.8247
• Volume: 141.875
• Hydrophobic surface: 217.765
• Hydrophilic surface: 105.465

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