NCID-ZINC01649000

MMsINC code: MMs02289042

• Type: Ionized
• Formula: C₈H₂₀NO+
• SMILES: OCC[NH+](CCC)CCC
• InChI: InChI=1/C8H19NO/c1-3-5-9(6-4-2)7-8-10/h10H,3-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=12.7567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.254 g/mol
• logS: -0.31946
• SlogP: -0.3164
• Reactive groups: 0

Topological Properties

• Globularity: 0.202833
• Sterimol/B1: 2.30632
• Sterimol/B2: 2.78519
• Sterimol/B3: 3.2252
• Sterimol/B4: 7.59483
• Sterimol/L: 10.2732

Surface and Volume Properties

• Accessible surface: 387.112
• Positive charged surface: 321.233
• Negative charged surface: 65.8798
• Volume: 179
• Hydrophobic surface: 284.021
• Hydrophilic surface: 103.091

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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