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PUBCHEM-ZINC00290802

 MMsINC code: MMs02650776
Type: Neutral
Formula: C12H27NO3
SMILES:   OCC(N(CC(C)C)CC(C)C)(CO)CO
InChI:   InChI=1/C12H27NO3/c1-10(2)5-13(6-11(3)4)12(7-14,8-15)9-16/h10-11,14-16H,5-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.352 g/mol  logS: -0.34231  SlogP: 0.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.483884  Sterimol/B1: 2.61839  Sterimol/B2: 2.8732  Sterimol/B3: 5.95876
  Sterimol/B4: 7.01333  Sterimol/L: 10.308 
 
 Surface and Volume Properties
  Accessible surface: 448.024  Positive charged surface: 364.845  Negative charged surface: 83.179  Volume: 251
  Hydrophobic surface: 278.021  Hydrophilic surface: 170.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02650777
PUBCHEM-ZINC00290802