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NCID-ZINC01596150

 MMsINC code: MMs02250258
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(CCCCC)CCCCC)C
InChI:   InChI=1/C12H25NO/c1-4-6-8-10-13(12(3)14)11-9-7-5-2/h4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.71475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.78332  SlogP: 3.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559697  Sterimol/B1: 2.87917  Sterimol/B2: 2.9604  Sterimol/B3: 3.08411
  Sterimol/B4: 6.8165  Sterimol/L: 15.7858 
 
 Surface and Volume Properties
  Accessible surface: 490.191  Positive charged surface: 373.581  Negative charged surface: 116.61  Volume: 238.125
  Hydrophobic surface: 410.855  Hydrophilic surface: 79.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.