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PUBCHEM-ZINC06042493

 MMsINC code: MMs03509255
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NC(CCCCC)C)CCCCC
InChI:   InChI=1/C13H27NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h12H,4-11H2,1-3H3,(H,14,15)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.593722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.91975  SlogP: 3.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381512  Sterimol/B1: 2.50503  Sterimol/B2: 2.86304  Sterimol/B3: 3.08454
  Sterimol/B4: 7.86317  Sterimol/L: 17.2564 
 
 Surface and Volume Properties
  Accessible surface: 534.889  Positive charged surface: 419.592  Negative charged surface: 115.297  Volume: 256.5
  Hydrophobic surface: 432.663  Hydrophilic surface: 102.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.