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PUBCHEM-ZINC06042393

 MMsINC code: MMs03509173
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NC(CCCCC)C)CCCC
InChI:   InChI=1/C12H25NO/c1-4-6-8-9-11(3)13-12(14)10-7-5-2/h11H,4-10H2,1-3H3,(H,13,14)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.603512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.40453  SlogP: 3.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456217  Sterimol/B1: 2.49562  Sterimol/B2: 2.93181  Sterimol/B3: 3.05701
  Sterimol/B4: 7.46283  Sterimol/L: 16.0236 
 
 Surface and Volume Properties
  Accessible surface: 503.981  Positive charged surface: 386.444  Negative charged surface: 117.537  Volume: 238
  Hydrophobic surface: 400.069  Hydrophilic surface: 103.912
 
 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.