PUBCHEM-ZINC06620296

MMsINC code: MMs03822804

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: O=CCCCCC[NH3+]
• InChI: InChI=1/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2/p+1

Potential Energy
Epot(MMFF94)=3.13176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: 0.22271
• SlogP: -0.0124
• Reactive groups: 1

Topological Properties

• Globularity: 0.0683716
• Sterimol/B1: 2.19313
• Sterimol/B2: 2.40975
• Sterimol/B3: 2.84307
• Sterimol/B4: 3.06736
• Sterimol/L: 12.1156

Surface and Volume Properties

• Accessible surface: 338.075
• Positive charged surface: 281.307
• Negative charged surface: 56.7677
• Volume: 135.875
• Hydrophobic surface: 192.69
• Hydrophilic surface: 145.385

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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