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CHEMBRIDGE-ZINC04947999

 MMsINC code: MMs00812588
Type: Neutral
Formula: C12H17NO
SMILES:   O\N=C(\CCCCC)/c1ccccc1
InChI:   InChI=1/C12H17NO/c1-2-3-5-10-12(13-14)11-8-6-4-7-9-11/h4,6-9,14H,2-3,5,10H2,1H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -3.2598  SlogP: 3.4452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617273  Sterimol/B1: 2.72677  Sterimol/B2: 3.22915  Sterimol/B3: 3.55462
  Sterimol/B4: 6.6512  Sterimol/L: 13.7343 
 
 Surface and Volume Properties
  Accessible surface: 438.737  Positive charged surface: 289.7  Negative charged surface: 149.038  Volume: 212.5
  Hydrophobic surface: 347.495  Hydrophilic surface: 91.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.