PUBCHEM-ZINC05605321

MMsINC code: MMs03322544

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: OCC([NH2+]C)C1CCCCC1
• InChI: InChI=1/C9H19NO/c1-10-9(7-11)8-5-3-2-4-6-8/h8-11H,2-7H2,1H3/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=17.7585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -1.30492
• SlogP: 0.1208
• Reactive groups: 0

Topological Properties

• Globularity: 0.125866
• Sterimol/B1: 2.44525
• Sterimol/B2: 2.67836
• Sterimol/B3: 3.30329
• Sterimol/B4: 5.30783
• Sterimol/L: 10.9663

Surface and Volume Properties

• Accessible surface: 374.254
• Positive charged surface: 334.31
• Negative charged surface: 39.9437
• Volume: 182.5
• Hydrophobic surface: 290.009
• Hydrophilic surface: 84.245

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