PUBCHEM-ZINC06883676

MMsINC code: MMs03887879

• Type: Neutral
• Formula: C₉H₂₁NO
• SMILES: OCC(NCC(C)C)C(C)C
• InChI: InChI=1/C9H21NO/c1-7(2)5-10-9(6-11)8(3)4/h7-11H,5-6H2,1-4H3/t9-/m1/s1

Potential Energy
Epot(MMFF94)=29.4565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.273 g/mol
• logS: -0.61644
• SlogP: 1.2489
• Reactive groups: 0

Topological Properties

• Globularity: 0.107792
• Sterimol/B1: 2.70248
• Sterimol/B2: 2.78049
• Sterimol/B3: 3.49089
• Sterimol/B4: 5.5742
• Sterimol/L: 11.9948

Surface and Volume Properties

• Accessible surface: 398.039
• Positive charged surface: 302.486
• Negative charged surface: 95.5532
• Volume: 189.25
• Hydrophobic surface: 269.086
• Hydrophilic surface: 128.953

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