NCID-ZINC01690257

MMsINC code: MMs02322584

• Type: Ionized
• Formula: C₉H₂₀NO+
• SMILES: O=C(CCCCCC)CC[NH3+]
• InChI: InChI=1/C9H19NO/c1-2-3-4-5-6-9(11)7-8-10/h2-8,10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-2.5475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.265 g/mol
• logS: -1.74079
• SlogP: 1.1579
• Reactive groups: 1

Topological Properties

• Globularity: 0.029141
• Sterimol/B1: 2.37333
• Sterimol/B2: 2.38334
• Sterimol/B3: 2.97384
• Sterimol/B4: 3.05023
• Sterimol/L: 15.8138

Surface and Volume Properties

• Accessible surface: 433.338
• Positive charged surface: 366.616
• Negative charged surface: 66.7219
• Volume: 187.375
• Hydrophobic surface: 300.233
• Hydrophilic surface: 133.105

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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