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PUBCHEM-ZINC04975865

 MMsINC code: MMs03186946
Type: Neutral
Formula: C11H23NO
SMILES:   O1CC(NC1(CCC(C)C)C)CC
InChI:   InChI=1/C11H23NO/c1-5-10-8-13-11(4,12-10)7-6-9(2)3/h9-10,12H,5-8H2,1-4H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.63575  SlogP: 2.5372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105416  Sterimol/B1: 2.55498  Sterimol/B2: 2.72777  Sterimol/B3: 4.84764
  Sterimol/B4: 5.14204  Sterimol/L: 13.9393 
 
 Surface and Volume Properties
  Accessible surface: 440.178  Positive charged surface: 339.416  Negative charged surface: 100.762  Volume: 216.625
  Hydrophobic surface: 338.8  Hydrophilic surface: 101.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.