PUBCHEM-ZINC05782858

MMsINC code: MMs03384103

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=10.0326 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: 0.0498708
• Sterimol/B1: 2.67127
• Sterimol/B2: 2.91977
• Sterimol/B3: 2.98199
• Sterimol/B4: 3.25845
• Sterimol/L: 14.4434

Surface and Volume Properties

• Accessible surface: 397.298
• Positive charged surface: 325.944
• Negative charged surface: 71.354
• Volume: 171
• Hydrophobic surface: 271.472
• Hydrophilic surface: 125.826

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