PUBCHEM-ZINC02507926

MMsINC code: MMs02890667

• Type: Neutral
• Formula: C₁₀H₂₃NO
• SMILES: OCCNC(CCCCCC)C
• InChI: InChI=1/C10H23NO/c1-3-4-5-6-7-10(2)11-8-9-12/h10-12H,3-9H2,1-2H3/t10-/m0/s1

Potential Energy
Epot(MMFF94)=12.7244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.3 g/mol
• logS: -2.07201
• SlogP: 1.9272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599624
• Sterimol/B1: 2.94715
• Sterimol/B2: 3.11564
• Sterimol/B3: 3.14611
• Sterimol/B4: 5.74819
• Sterimol/L: 14.0372

Surface and Volume Properties

• Accessible surface: 453.633
• Positive charged surface: 372.008
• Negative charged surface: 81.6255
• Volume: 208.875
• Hydrophobic surface: 351.443
• Hydrophilic surface: 102.19

Pharmacophoric Properties

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