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PUBCHEM-ZINC05529180

 MMsINC code: MMs03299097
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1CC(CCC1)C)C(C)(C)C
InChI:   InChI=1/C11H21NO/c1-9-6-5-7-12(8-9)10(13)11(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.22571  SlogP: 2.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151469  Sterimol/B1: 2.92133  Sterimol/B2: 3.48456  Sterimol/B3: 3.62609
  Sterimol/B4: 5.3452  Sterimol/L: 11.8327 
 
 Surface and Volume Properties
  Accessible surface: 396.93  Positive charged surface: 292.471  Negative charged surface: 104.459  Volume: 205.375
  Hydrophobic surface: 301.188  Hydrophilic surface: 95.742
 
 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.