NCID-ZINC01717261

MMsINC code: MMs02342753

• Type: Neutral
• Formula: C₉H₂₁NO
• SMILES: OC(CNC(CC(C)C)C)C
• InChI: InChI=1/C9H21NO/c1-7(2)5-8(3)10-6-9(4)11/h7-11H,5-6H2,1-4H3/t8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=21.4382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.273 g/mol
• logS: -1.36878
• SlogP: 1.3914
• Reactive groups: 0

Topological Properties

• Globularity: 0.138392
• Sterimol/B1: 1.969
• Sterimol/B2: 2.70695
• Sterimol/B3: 4.71432
• Sterimol/B4: 5.62932
• Sterimol/L: 12.0803

Surface and Volume Properties

• Accessible surface: 403.366
• Positive charged surface: 297.472
• Negative charged surface: 105.893
• Volume: 190.125
• Hydrophobic surface: 272.959
• Hydrophilic surface: 130.407

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1