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PUBCHEM-ZINC05782333

 MMsINC code: MMs03383880
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CCCCC1CC)CCCCC
InChI:   InChI=1/C13H25NO/c1-3-5-6-10-13(15)14-11-8-7-9-12(14)4-2/h12H,3-11H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.69504  SlogP: 3.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485174  Sterimol/B1: 2.93918  Sterimol/B2: 3.25642  Sterimol/B3: 4.90663
  Sterimol/B4: 5.23831  Sterimol/L: 14.4483 
 
 Surface and Volume Properties
  Accessible surface: 478.45  Positive charged surface: 386.646  Negative charged surface: 91.8034  Volume: 242
  Hydrophobic surface: 417.031  Hydrophilic surface: 61.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.