NCID-ZINC01720744

MMsINC code: MMs02345675

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: O(CCCC[NH2+]C)C
• InChI: InChI=1/C6H15NO/c1-7-5-3-4-6-8-2/h7H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=8.47033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: 0.12073
• SlogP: -0.3938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478668
• Sterimol/B1: 2.38725
• Sterimol/B2: 2.38828
• Sterimol/B3: 2.53754
• Sterimol/B4: 2.66788
• Sterimol/L: 13.1589

Surface and Volume Properties

• Accessible surface: 355.22
• Positive charged surface: 337.96
• Negative charged surface: 17.2605
• Volume: 143
• Hydrophobic surface: 281.872
• Hydrophilic surface: 73.348

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