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PUBCHEM-ZINC05452764

 MMsINC code: MMs03273361
Type: Neutral
Formula: C12H27NO
SMILES:   OCC(NC(CC(C)C)CC(C)C)C
InChI:   InChI=1/C12H27NO/c1-9(2)6-12(7-10(3)4)13-11(5)8-14/h9-14H,6-8H2,1-5H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -2.60099  SlogP: 2.4176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181099  Sterimol/B1: 2.28981  Sterimol/B2: 2.34577  Sterimol/B3: 3.877
  Sterimol/B4: 7.41527  Sterimol/L: 12.2229 
 
 Surface and Volume Properties
  Accessible surface: 447.769  Positive charged surface: 331.38  Negative charged surface: 116.389  Volume: 240
  Hydrophobic surface: 296.96  Hydrophilic surface: 150.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03273362
PUBCHEM-ZINC05452764