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PUBCHEM-ZINC05452765

MMsINC code: MMs03273363

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.603 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: 0.243173  Sterimol/B1: 1.969  Sterimol/B2: 3.22942  Sterimol/B3: 4.93769
  Sterimol/B4: 6.61938  Sterimol/L: 12.1575 
 
 Surface and Volume Properties
  Accessible surface: 453.18  Positive charged surface: 343.745  Negative charged surface: 109.435  Volume: 241.875
  Hydrophobic surface: 307.259  Hydrophilic surface: 145.921
 
 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


MMs03273364
PUBCHEM-ZINC05452765