PUBCHEM-ZINC01841122

MMsINC code: MMs02821610

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(=O)CN(CC)CC)CC
• InChI: InChI=1/C8H17NO2/c1-4-9(5-2)7-8(10)11-6-3/h4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=33.8748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.87823
• SlogP: 0.8913
• Reactive groups: 1

Topological Properties

• Globularity: 0.0762535
• Sterimol/B1: 2.06826
• Sterimol/B2: 2.5481
• Sterimol/B3: 3.57434
• Sterimol/B4: 6.67331
• Sterimol/L: 12.107

Surface and Volume Properties

• Accessible surface: 398.313
• Positive charged surface: 305.106
• Negative charged surface: 93.2068
• Volume: 175.875
• Hydrophobic surface: 296.275
• Hydrophilic surface: 102.038

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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