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PUBCHEM-ZINC00028291

 MMsINC code: MMs02627161
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(NC1CCCCCC1CC)C
InChI:   InChI=1/C11H21NO/c1-3-10-7-5-4-6-8-11(10)12-9(2)13/h10-11H,3-8H2,1-2H3,(H,12,13)/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -2.47382  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177478  Sterimol/B1: 2.44635  Sterimol/B2: 2.90777  Sterimol/B3: 3.36098
  Sterimol/B4: 7.73083  Sterimol/L: 11.1624 
 
 Surface and Volume Properties
  Accessible surface: 403.459  Positive charged surface: 291.689  Negative charged surface: 111.77  Volume: 204.5
  Hydrophobic surface: 344.397  Hydrophilic surface: 59.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.