PUBCHEM-ZINC06425544

MMsINC code: MMs03725048

• Type: Neutral
• Formula: C₆H₁₃NO
• SMILES: O=C(C(N(C)C)C)C
• InChI: InChI=1/C6H13NO/c1-5(6(2)8)7(3)4/h5H,1-4H3/t5-/m0/s1

Potential Energy
Epot(MMFF94)=44.6563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.176 g/mol
• logS: -0.15435
• SlogP: 0.5255
• Reactive groups: 0

Topological Properties

• Globularity: 0.243571
• Sterimol/B1: 2.15873
• Sterimol/B2: 2.17831
• Sterimol/B3: 4.21223
• Sterimol/B4: 4.46909
• Sterimol/L: 9.43392

Surface and Volume Properties

• Accessible surface: 304.068
• Positive charged surface: 236.175
• Negative charged surface: 67.8928
• Volume: 131.75
• Hydrophobic surface: 249.693
• Hydrophilic surface: 54.375

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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