NCID-ZINC01695062

MMsINC code: MMs02326113

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OC(CCC)(C[NH3+])C
• InChI: InChI=1/C6H15NO/c1-3-4-6(2,8)5-7/h8H,3-5,7H2,1-2H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=13.7622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.42638
• SlogP: -0.2206
• Reactive groups: 0

Topological Properties

• Globularity: 0.155103
• Sterimol/B1: 2.91924
• Sterimol/B2: 3.01909
• Sterimol/B3: 3.29221
• Sterimol/B4: 4.1371
• Sterimol/L: 10.5302

Surface and Volume Properties

• Accessible surface: 326.119
• Positive charged surface: 270.114
• Negative charged surface: 56.005
• Volume: 141.125
• Hydrophobic surface: 190.343
• Hydrophilic surface: 135.776

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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