NCID-ZINC04722147

MMsINC code: MMs02397441

• Type: Ionized
• Formula: C₆H₁₂NO+
• SMILES: O=C1CCCCC1[NH3+]
• InChI: InChI=1/C6H11NO/c7-5-3-1-2-4-6(5)8/h5H,1-4,7H2/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=9.51422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.168 g/mol
• logS: -0.22493
• SlogP: -0.26
• Reactive groups: 0

Topological Properties

• Globularity: 0.187693
• Sterimol/B1: 2.38253
• Sterimol/B2: 2.78426
• Sterimol/B3: 3.11636
• Sterimol/B4: 5.22315
• Sterimol/L: 8.76927

Surface and Volume Properties

• Accessible surface: 294.62
• Positive charged surface: 236.749
• Negative charged surface: 57.8712
• Volume: 123.125
• Hydrophobic surface: 190.404
• Hydrophilic surface: 104.216

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1