NCID-ZINC01563869

MMsINC code: MMs02225616

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(C(N(C)C)C)C)C(=O)C
• InChI: InChI=1/C8H17NO2/c1-6(9(4)5)7(2)11-8(3)10/h6-7H,1-5H3/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=35.4319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.55838
• SlogP: 0.8881
• Reactive groups: 0

Topological Properties

• Globularity: 0.158697
• Sterimol/B1: 2.06328
• Sterimol/B2: 3.16423
• Sterimol/B3: 3.45648
• Sterimol/B4: 5.66791
• Sterimol/L: 11.8579

Surface and Volume Properties

• Accessible surface: 378.477
• Positive charged surface: 282.74
• Negative charged surface: 95.7373
• Volume: 175.625
• Hydrophobic surface: 302.772
• Hydrophilic surface: 75.705

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1