NCID-ZINC01761312

MMsINC code: MMs02367437

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=37.4009 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: 0.14875
• Sterimol/B1: 2.03947
• Sterimol/B2: 2.90085
• Sterimol/B3: 2.99631
• Sterimol/B4: 5.47702
• Sterimol/L: 9.60036

Surface and Volume Properties

• Accessible surface: 311.094
• Positive charged surface: 240.091
• Negative charged surface: 71.0024
• Volume: 133.25
• Hydrophobic surface: 261.975
• Hydrophilic surface: 49.119

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