PUBCHEM-ZINC06491847

MMsINC code: MMs03765480

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: OCC([NH+]1CCCCCC1)C
• InChI: InChI=1/C9H19NO/c1-9(8-11)10-6-4-2-3-5-7-10/h9,11H,2-8H2,1H3/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=28.5308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -0.54463
• SlogP: -0.1739
• Reactive groups: 0

Topological Properties

• Globularity: 0.223451
• Sterimol/B1: 2.77088
• Sterimol/B2: 3.2099
• Sterimol/B3: 3.52096
• Sterimol/B4: 5.18127
• Sterimol/L: 10.2719

Surface and Volume Properties

• Accessible surface: 368.181
• Positive charged surface: 315.617
• Negative charged surface: 52.5641
• Volume: 184.25
• Hydrophobic surface: 303.472
• Hydrophilic surface: 64.709

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