NCID-ZINC01710288

MMsINC code: MMs02337467

• Type: Ionized
• Formula: C₁₀H₂₂NO+
• SMILES: OC(C[NH2+]C1CCCCC1)(C)C
• InChI: InChI=1/C10H21NO/c1-10(2,12)8-11-9-6-4-3-5-7-9/h9,11-12H,3-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=18.4941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.292 g/mol
• logS: -1.25611
• SlogP: 0.6534
• Reactive groups: 0

Topological Properties

• Globularity: 0.0945283
• Sterimol/B1: 2.65973
• Sterimol/B2: 3.02059
• Sterimol/B3: 3.57657
• Sterimol/B4: 4.96678
• Sterimol/L: 12.4348

Surface and Volume Properties

• Accessible surface: 411.258
• Positive charged surface: 336.514
• Negative charged surface: 74.7441
• Volume: 200.125
• Hydrophobic surface: 330.328
• Hydrophilic surface: 80.93

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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