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PUBCHEM-ZINC00302182

 MMsINC code: MMs02651898
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1CC(CC(C1)C)C)C(C)C
InChI:   InChI=1/C11H21NO/c1-8(2)11(13)12-6-9(3)5-10(4)7-12/h8-10H,5-7H2,1-4H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.22571  SlogP: 2.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195289  Sterimol/B1: 2.21775  Sterimol/B2: 2.53888  Sterimol/B3: 4.70591
  Sterimol/B4: 5.68842  Sterimol/L: 11.593 
 
 Surface and Volume Properties
  Accessible surface: 404.01  Positive charged surface: 296.908  Negative charged surface: 107.103  Volume: 205.125
  Hydrophobic surface: 301.003  Hydrophilic surface: 103.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.