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PUBCHEM-ZINC05530120

 MMsINC code: MMs03299526
Type: Neutral
Formula: C8H15NO2
SMILES:   O1C(CN(CC1C)C(=O)C)C
InChI:   InChI=1/C8H15NO2/c1-6-4-9(8(3)10)5-7(2)11-6/h6-7H,4-5H2,1-3H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.61038  SlogP: 0.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132396  Sterimol/B1: 2.82745  Sterimol/B2: 3.15742  Sterimol/B3: 3.41595
  Sterimol/B4: 5.91936  Sterimol/L: 10.5855 
 
 Surface and Volume Properties
  Accessible surface: 365.149  Positive charged surface: 265.35  Negative charged surface: 99.799  Volume: 163.625
  Hydrophobic surface: 273.664  Hydrophilic surface: 91.485
 
 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
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Ions/Tautomers related molecules: no related molecules available.