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ENAMINE-ZINC04926633

MMsINC code: MMs01565372

Type: Neutral
Formula: C17H21NO5
SMILES:   O1CCOc2c1cc(cc2)C(OCC(=O)N1CC(CCC1)C)=O
InChI:   InChI=1/C17H21NO5/c1-12-3-2-6-18(10-12)16(19)11-23-17(20)13-4-5-14-15(9-13)22-8-7-21-14/h4-5,9,12H,2-3,6-8,10-11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -3.03871  SlogP: 1.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196832  Sterimol/B1: 2.61572  Sterimol/B2: 2.82766  Sterimol/B3: 3.38493
  Sterimol/B4: 5.85759  Sterimol/L: 18.878 
 
 Surface and Volume Properties
  Accessible surface: 579.815  Positive charged surface: 424.936  Negative charged surface: 154.879  Volume: 301
  Hydrophobic surface: 464.931  Hydrophilic surface: 114.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.