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PUBCHEM-ZINC06757681

 MMsINC code: MMs03853268
Type: Neutral
Formula: C8H17NO2
SMILES:   O(CC(=O)N(CC)CC)CC
InChI:   InChI=1/C8H17NO2/c1-4-9(5-2)8(10)7-11-6-3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.78139  SlogP: 0.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792702  Sterimol/B1: 2.41396  Sterimol/B2: 2.65588  Sterimol/B3: 3.19249
  Sterimol/B4: 6.35135  Sterimol/L: 12.407 
 
 Surface and Volume Properties
  Accessible surface: 393.344  Positive charged surface: 296.301  Negative charged surface: 97.0428  Volume: 176.125
  Hydrophobic surface: 289.285  Hydrophilic surface: 104.059
 
 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
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Ions/Tautomers related molecules: no related molecules available.