PUBCHEM-ZINC05834713

MMsINC code: MMs03407368

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OCCC[NH2+]CCC
• InChI: InChI=1/C6H15NO/c1-2-4-7-5-3-6-8/h7-8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=1.1959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.1387
• SlogP: -0.6578
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562613
• Sterimol/B1: 2.43532
• Sterimol/B2: 2.5489
• Sterimol/B3: 2.58457
• Sterimol/B4: 2.94589
• Sterimol/L: 12.7217

Surface and Volume Properties

• Accessible surface: 352.328
• Positive charged surface: 296.091
• Negative charged surface: 56.2369
• Volume: 142
• Hydrophobic surface: 244.898
• Hydrophilic surface: 107.43

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