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NCID-ZINC01686348

 MMsINC code: MMs02319267
Type: Neutral
Formula: C7H15NO
SMILES:   O=CNCCCCCC
InChI:   InChI=1/C7H15NO/c1-2-3-4-5-6-8-7-9/h7H,2-6H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.46133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.73403  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435285  Sterimol/B1: 2.37491  Sterimol/B2: 2.3759  Sterimol/B3: 2.51085
  Sterimol/B4: 3.22341  Sterimol/L: 13.3762 
 
 Surface and Volume Properties
  Accessible surface: 359.333  Positive charged surface: 285.631  Negative charged surface: 73.7021  Volume: 148.75
  Hydrophobic surface: 245.974  Hydrophilic surface: 113.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.