ASINEX-ZINC01566596

MMsINC code: MMs00255297

• Type: Ionized
• Formula: C₆H₁₆NO+
• SMILES: OC(CC([NH3+])(C)C)C
• InChI: InChI=1/C6H15NO/c1-5(8)4-6(2,3)7/h5,8H,4,7H2,1-3H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-0.158048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.2 g/mol
• logS: -0.23837
• SlogP: -0.2222
• Reactive groups: 0

Topological Properties

• Globularity: 0.281774
• Sterimol/B1: 2.76564
• Sterimol/B2: 3.32609
• Sterimol/B3: 3.62521
• Sterimol/B4: 3.65447
• Sterimol/L: 9.77838

Surface and Volume Properties

• Accessible surface: 319.523
• Positive charged surface: 259.034
• Negative charged surface: 60.4885
• Volume: 137.875
• Hydrophobic surface: 190.929
• Hydrophilic surface: 128.594

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