PUBCHEM-ZINC06274570

MMsINC code: MMs03653239

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OCC[NH+](CC)CC
• InChI: InChI=1/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=12.6313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.08408
• SlogP: -1.0966
• Reactive groups: 0

Topological Properties

• Globularity: 0.376168
• Sterimol/B1: 2.48771
• Sterimol/B2: 2.71582
• Sterimol/B3: 3.93748
• Sterimol/B4: 6.41572
• Sterimol/L: 8.67038

Surface and Volume Properties

• Accessible surface: 324.042
• Positive charged surface: 276.615
• Negative charged surface: 47.4267
• Volume: 144.375
• Hydrophobic surface: 228.227
• Hydrophilic surface: 95.815

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