NCID-ZINC01710265

MMsINC code: MMs02337440

• Type: Neutral
• Formula: C₉H₂₁NO
• SMILES: OCC(CNCCC(C)C)C
• InChI: InChI=1/C9H21NO/c1-8(2)4-5-10-6-9(3)7-11/h8-11H,4-7H2,1-3H3/t9-/m1/s1

Potential Energy
Epot(MMFF94)=9.80166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.273 g/mol
• logS: -1.1179
• SlogP: 1.2505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522191
• Sterimol/B1: 2.71726
• Sterimol/B2: 2.85951
• Sterimol/B3: 3.00255
• Sterimol/B4: 4.43509
• Sterimol/L: 14.2312

Surface and Volume Properties

• Accessible surface: 418.007
• Positive charged surface: 337.086
• Negative charged surface: 80.9212
• Volume: 191.625
• Hydrophobic surface: 295.027
• Hydrophilic surface: 122.98

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