ACROSORGANICS-ZINC02570077

MMsINC code: MMs00014632

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: OC1CCCCCCC1C[NH3+]
• InChI: InChI=1/C9H19NO/c10-7-8-5-3-1-2-4-6-9(8)11/h8-9,11H,1-7,10H2/p+1/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=23.1885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -1.43111
• SlogP: 0.5596
• Reactive groups: 0

Topological Properties

• Globularity: 0.247731
• Sterimol/B1: 2.58221
• Sterimol/B2: 3.05154
• Sterimol/B3: 3.50798
• Sterimol/B4: 5.99628
• Sterimol/L: 10.2417

Surface and Volume Properties

• Accessible surface: 360.398
• Positive charged surface: 316.52
• Negative charged surface: 43.8785
• Volume: 179.5
• Hydrophobic surface: 251.605
• Hydrophilic surface: 108.793

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1