NCID-ZINC01556627

MMsINC code: MMs02220037

• Type: Ionized
• Formula: C₈H₂₀NO₂+
• SMILES: OCC[NH+](CC(C)C)CCO
• InChI: InChI=1/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=31.8889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.253 g/mol
• logS: 0.21029
• SlogP: -1.4881
• Reactive groups: 0

Topological Properties

• Globularity: 0.227265
• Sterimol/B1: 3.01068
• Sterimol/B2: 3.05604
• Sterimol/B3: 4.66607
• Sterimol/B4: 4.73242
• Sterimol/L: 10.0004

Surface and Volume Properties

• Accessible surface: 378.576
• Positive charged surface: 327.338
• Negative charged surface: 51.2378
• Volume: 183
• Hydrophobic surface: 248.007
• Hydrophilic surface: 130.569

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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