NCID-ZINC01621279

MMsINC code: MMs02269237

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: O=C(C(C)C)CC[NH+](C)C
• InChI: InChI=1/C8H17NO/c1-7(2)8(10)5-6-9(3)4/h7H,5-6H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=11.5617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.08821
• SlogP: -0.2539
• Reactive groups: 1

Topological Properties

• Globularity: 0.12106
• Sterimol/B1: 2.59556
• Sterimol/B2: 2.71684
• Sterimol/B3: 3.87704
• Sterimol/B4: 4.07247
• Sterimol/L: 12.0575

Surface and Volume Properties

• Accessible surface: 384.837
• Positive charged surface: 319.671
• Negative charged surface: 65.1656
• Volume: 174
• Hydrophobic surface: 261.117
• Hydrophilic surface: 123.72

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