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CHEMBRIDGE-ZINC05023455

MMsINC code: MMs00828281

Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCN(CC1)CCOc1ccccc1OCC
InChI:   InChI=1/C14H21NO3/c1-2-17-13-5-3-4-6-14(13)18-12-9-15-7-10-16-11-8-15/h3-6H,2,7-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.00222  SlogP: 1.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117672  Sterimol/B1: 2.13735  Sterimol/B2: 3.59047  Sterimol/B3: 4.40605
  Sterimol/B4: 8.90467  Sterimol/L: 12.7908 
 
 Surface and Volume Properties
  Accessible surface: 518.833  Positive charged surface: 408.319  Negative charged surface: 110.514  Volume: 256.875
  Hydrophobic surface: 472.326  Hydrophilic surface: 46.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00828282
CHEMBRIDGE-ZINC05023455