NCID-ZINC01733916

MMsINC code: MMs02356283

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OC(CC)C[NH+](C)C
• InChI: InChI=1/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=15.4746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.20952
• SlogP: -1.0982
• Reactive groups: 0

Topological Properties

• Globularity: 0.137815
• Sterimol/B1: 3.11688
• Sterimol/B2: 3.19618
• Sterimol/B3: 3.37995
• Sterimol/B4: 3.50233
• Sterimol/L: 10.7062

Surface and Volume Properties

• Accessible surface: 329.801
• Positive charged surface: 293.293
• Negative charged surface: 36.5084
• Volume: 141.75
• Hydrophobic surface: 229.685
• Hydrophilic surface: 100.116

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1