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PUBCHEM-ZINC06039656

 MMsINC code: MMs03508490
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NCC)CCCC
InChI:   InChI=1/C7H15NO/c1-3-5-6-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.24462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.32989  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392466  Sterimol/B1: 2.37496  Sterimol/B2: 2.37598  Sterimol/B3: 2.97004
  Sterimol/B4: 2.99038  Sterimol/L: 13.3939 
 
 Surface and Volume Properties
  Accessible surface: 360.82  Positive charged surface: 278.088  Negative charged surface: 82.7319  Volume: 149.25
  Hydrophobic surface: 265.813  Hydrophilic surface: 95.007
 
 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.