NCID-ZINC01677414

MMsINC code: MMs02312413

• Type: Neutral
• Formula: C₈H₁₉NO
• SMILES: OCCN(CCCCC)C
• InChI: InChI=1/C8H19NO/c1-3-4-5-6-9(2)7-8-10/h10H,3-8H2,1-2H3

Potential Energy
Epot(MMFF94)=23.1732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.246 g/mol
• logS: -0.84531
• SlogP: 1.1007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818512
• Sterimol/B1: 3.04996
• Sterimol/B2: 3.11537
• Sterimol/B3: 3.34664
• Sterimol/B4: 3.76553
• Sterimol/L: 13.2941

Surface and Volume Properties

• Accessible surface: 392.704
• Positive charged surface: 338.749
• Negative charged surface: 53.9545
• Volume: 174.625
• Hydrophobic surface: 316.56
• Hydrophilic surface: 76.144

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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