NCID-ZINC01684219

MMsINC code: MMs02317695

• Type: Neutral
• Formula: C₆H₁₁NO
• SMILES: OCC#CCN(C)C
• InChI: InChI=1/C6H11NO/c1-7(2)5-3-4-6-8/h8H,5-6H2,1-2H3

Potential Energy
Epot(MMFF94)=12.0632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.16 g/mol
• logS: -0.21413
• SlogP: -0.456292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852659
• Sterimol/B1: 2.1673
• Sterimol/B2: 2.81926
• Sterimol/B3: 3.08743
• Sterimol/B4: 4.8037
• Sterimol/L: 10.8784

Surface and Volume Properties

• Accessible surface: 327.209
• Positive charged surface: 269.068
• Negative charged surface: 58.141
• Volume: 129.875
• Hydrophobic surface: 214.148
• Hydrophilic surface: 113.061

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