NCID-ZINC01716704

MMsINC code: MMs02342275

• Type: Neutral
• Formula: C₈H₁₉NO
• SMILES: OCCNC(CC(C)C)C
• InChI: InChI=1/C8H19NO/c1-7(2)6-8(3)9-4-5-10/h7-10H,4-6H2,1-3H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=19.3286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.246 g/mol
• logS: -1.04157
• SlogP: 1.0029
• Reactive groups: 0

Topological Properties

• Globularity: 0.194287
• Sterimol/B1: 2.55777
• Sterimol/B2: 3.23316
• Sterimol/B3: 4.26675
• Sterimol/B4: 5.64308
• Sterimol/L: 10.8556

Surface and Volume Properties

• Accessible surface: 380.426
• Positive charged surface: 300.748
• Negative charged surface: 79.6773
• Volume: 173.875
• Hydrophobic surface: 260.306
• Hydrophilic surface: 120.12

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