NCID-ZINC01594771

MMsINC code: MMs02249090

• Type: Neutral
• Formula: C₈H₁₉NO
• SMILES: OC(CCCCCC)CN
• InChI: InChI=1/C8H19NO/c1-2-3-4-5-6-8(10)7-9/h8,10H,2-7,9H2,1H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=12.104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.246 g/mol
• logS: -1.66922
• SlogP: 1.2764
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544286
• Sterimol/B1: 2.50328
• Sterimol/B2: 2.87614
• Sterimol/B3: 3.15842
• Sterimol/B4: 3.22511
• Sterimol/L: 14.4603

Surface and Volume Properties

• Accessible surface: 397.25
• Positive charged surface: 327.028
• Negative charged surface: 70.222
• Volume: 172.125
• Hydrophobic surface: 269.734
• Hydrophilic surface: 127.516

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