NCID-ZINC01710285

MMsINC code: MMs02337462

• Type: Ionized
• Formula: C₁₀H₂₀NO+
• SMILES: OC12CCCCC1([NH3+])CCCC2
• InChI: InChI=1/C10H19NO/c11-9-5-1-3-7-10(9,12)8-4-2-6-9/h12H,1-8,11H2/p+1/t9-,10-

Potential Energy
Epot(MMFF94)=34.5248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.276 g/mol
• logS: -0.96681
• SlogP: 0.8462
• Reactive groups: 0

Topological Properties

• Globularity: 0.291686
• Sterimol/B1: 3.15122
• Sterimol/B2: 3.18349
• Sterimol/B3: 3.47471
• Sterimol/B4: 4.68309
• Sterimol/L: 9.8179

Surface and Volume Properties

• Accessible surface: 355.959
• Positive charged surface: 301.62
• Negative charged surface: 54.3396
• Volume: 185.5
• Hydrophobic surface: 290.351
• Hydrophilic surface: 65.608

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