NCID-ZINC01710288

MMsINC code: MMs02337466

• Type: Neutral
• Formula: C₁₀H₂₁NO
• SMILES: OC(CNC1CCCCC1)(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

Potential Energy
Epot(MMFF94)=21.4169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.284 g/mol
• logS: -1.2805
• SlogP: 1.6796
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976519
• Sterimol/B1: 2.4935
• Sterimol/B2: 3.03469
• Sterimol/B3: 3.96271
• Sterimol/B4: 4.476
• Sterimol/L: 12.6452

Surface and Volume Properties

• Accessible surface: 403.157
• Positive charged surface: 315.45
• Negative charged surface: 87.7066
• Volume: 196.25
• Hydrophobic surface: 320.556
• Hydrophilic surface: 82.601

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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