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PUBCHEM-ZINC06042290

 MMsINC code: MMs03509124
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCCCCC)CC
InChI:   InChI=1/C8H17NO/c1-3-5-6-7-9-8(10)4-2/h3-7H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.18854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.53166  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331024  Sterimol/B1: 2.3752  Sterimol/B2: 2.37598  Sterimol/B3: 2.90616
  Sterimol/B4: 2.99529  Sterimol/L: 14.649 
 
 Surface and Volume Properties
  Accessible surface: 389.674  Positive charged surface: 303.892  Negative charged surface: 85.7817  Volume: 168.25
  Hydrophobic surface: 296.081  Hydrophilic surface: 93.593
 
 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.