PUBCHEM-ZINC02041889

MMsINC code: MMs02863304

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

Potential Energy
Epot(MMFF94)=12.3411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.20952
• SlogP: -1.0966
• Reactive groups: 0

Topological Properties

• Globularity: 0.191173
• Sterimol/B1: 2.76469
• Sterimol/B2: 3.12157
• Sterimol/B3: 3.13922
• Sterimol/B4: 4.78493
• Sterimol/L: 10.105

Surface and Volume Properties

• Accessible surface: 331.976
• Positive charged surface: 293.881
• Negative charged surface: 38.0945
• Volume: 143
• Hydrophobic surface: 235.628
• Hydrophilic surface: 96.348

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