PUBCHEM-ZINC06046539

MMsINC code: MMs03512840

• Type: Neutral
• Formula: C₈H₁₆N₂O₂
• SMILES: O(C(=O)N1CCN(CC1)CC)C
• InChI: InChI=1/C8H16N2O2/c1-3-9-4-6-10(7-5-9)8(11)12-2/h3-7H2,1-2H3

Potential Energy
Epot(MMFF94)=20.8903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.228 g/mol
• logS: -0.10788
• SlogP: 0.3903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766785
• Sterimol/B1: 2.43458
• Sterimol/B2: 3.13331
• Sterimol/B3: 3.17171
• Sterimol/B4: 4.82583
• Sterimol/L: 12.7761

Surface and Volume Properties

• Accessible surface: 387.379
• Positive charged surface: 337.786
• Negative charged surface: 49.5927
• Volume: 177.875
• Hydrophobic surface: 324.98
• Hydrophilic surface: 62.399

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