NCID-ZINC01733931

MMsINC code: MMs02356297

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

Potential Energy
Epot(MMFF94)=12.3819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.246 g/mol
• logS: -0.34385
• SlogP: 1.1007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895295
• Sterimol/B1: 2.14146
• Sterimol/B2: 2.55116
• Sterimol/B3: 3.57666
• Sterimol/B4: 6.6449
• Sterimol/L: 12.0549

Surface and Volume Properties

• Accessible surface: 386.651
• Positive charged surface: 312.908
• Negative charged surface: 73.7428
• Volume: 174
• Hydrophobic surface: 287.127
• Hydrophilic surface: 99.524

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