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CHEMBRIDGE-ZINC00473603

 MMsINC code: MMs00628068
Type: Neutral
Formula: C14H23NO
SMILES:   O=C(NCCC=1CCCCC=1)C1CCCC1
InChI:   InChI=1/C14H23NO/c16-14(13-8-4-5-9-13)15-11-10-12-6-2-1-3-7-12/h6,13H,1-5,7-11H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.06976  SlogP: 3.1833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538601  Sterimol/B1: 3.26137  Sterimol/B2: 3.50945  Sterimol/B3: 3.62306
  Sterimol/B4: 3.75053  Sterimol/L: 15.9393 
 
 Surface and Volume Properties
  Accessible surface: 489.221  Positive charged surface: 383.008  Negative charged surface: 106.213  Volume: 245
  Hydrophobic surface: 438.5  Hydrophilic surface: 50.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.