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PUBCHEM-ZINC05460957

 MMsINC code: MMs03276506
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCC)CCCCCC
InChI:   InChI=1/C10H21NO/c1-3-5-6-7-8-10(12)11-9-4-2/h3-9H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.19335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.5621  SlogP: 2.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238197  Sterimol/B1: 2.3752  Sterimol/B2: 2.37536  Sterimol/B3: 2.72297
  Sterimol/B4: 3.18057  Sterimol/L: 17.1477 
 
 Surface and Volume Properties
  Accessible surface: 454.464  Positive charged surface: 361.093  Negative charged surface: 93.3703  Volume: 201.875
  Hydrophobic surface: 359.516  Hydrophilic surface: 94.948
 
 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.