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PUBCHEM-ZINC05759222

 MMsINC code: MMs03373210
Type: Neutral
Formula: C11H25NO2
SMILES:   OC(CN(CC(C)C)CC(C)C)CO
InChI:   InChI=1/C11H25NO2/c1-9(2)5-12(6-10(3)4)7-11(14)8-13/h9-11,13-14H,5-8H2,1-4H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.326 g/mol  logS: -0.54485  SlogP: 0.9536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191899  Sterimol/B1: 2.436  Sterimol/B2: 2.63157  Sterimol/B3: 4.15383
  Sterimol/B4: 8.67942  Sterimol/L: 11.6681 
 
 Surface and Volume Properties
  Accessible surface: 446.272  Positive charged surface: 339.145  Negative charged surface: 107.126  Volume: 228.875
  Hydrophobic surface: 287.88  Hydrophilic surface: 158.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03373211
PUBCHEM-ZINC05759222