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PUBCHEM-ZINC05469033

 MMsINC code: MMs03278648
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1CCCCC1CC)C(C)C
InChI:   InChI=1/C11H21NO/c1-4-10-7-5-6-8-12(10)11(13)9(2)3/h9-10H,4-8H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.35115  SlogP: 2.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136361  Sterimol/B1: 2.5405  Sterimol/B2: 3.16239  Sterimol/B3: 3.5136
  Sterimol/B4: 7.13682  Sterimol/L: 10.8233 
 
 Surface and Volume Properties
  Accessible surface: 401.414  Positive charged surface: 310.697  Negative charged surface: 90.7176  Volume: 204.875
  Hydrophobic surface: 329.726  Hydrophilic surface: 71.688
 
 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.