PUBCHEM-ZINC05599264

MMsINC code: MMs03319265

• Type: Neutral
• Formula: C₈H₁₉NO
• SMILES: OCC(NC(CC)C)(C)C
• InChI: InChI=1/C8H19NO/c1-5-7(2)9-8(3,4)6-10/h7,9-10H,5-6H2,1-4H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=30.2434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.246 g/mol
• logS: -0.66555
• SlogP: 1.1454
• Reactive groups: 0

Topological Properties

• Globularity: 0.283438
• Sterimol/B1: 2.08893
• Sterimol/B2: 3.20514
• Sterimol/B3: 3.39954
• Sterimol/B4: 5.89037
• Sterimol/L: 9.40088

Surface and Volume Properties

• Accessible surface: 354.281
• Positive charged surface: 262.791
• Negative charged surface: 91.4893
• Volume: 172.875
• Hydrophobic surface: 228.268
• Hydrophilic surface: 126.013

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