NCID-ZINC01561203

MMsINC code: MMs02223420

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: O=C(C([NH3+])CCCCCC)C
• InChI: InChI=1/C9H19NO/c1-3-4-5-6-7-9(10)8(2)11/h9H,3-7,10H2,1-2H3/p+1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=8.60759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -2.18608
• SlogP: 1.1563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506468
• Sterimol/B1: 2.76703
• Sterimol/B2: 3.02211
• Sterimol/B3: 3.721
• Sterimol/B4: 3.83804
• Sterimol/L: 13.99

Surface and Volume Properties

• Accessible surface: 415.608
• Positive charged surface: 326.58
• Negative charged surface: 89.0282
• Volume: 188.75
• Hydrophobic surface: 298.338
• Hydrophilic surface: 117.27

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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