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ENAMINE-ZINC04580609

 MMsINC code: MMs01548910
Type: Neutral
Formula: C21H19NO5
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)c2ccc(OCC)cc2)=O)c1C
InChI:   InChI=1/C21H19NO5/c1-3-25-17-11-9-15(10-12-17)18(23)13-26-21(24)19-14(2)27-22-20(19)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.59837  SlogP: 4.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526321  Sterimol/B1: 2.73384  Sterimol/B2: 5.36681  Sterimol/B3: 5.68782
  Sterimol/B4: 6.84731  Sterimol/L: 18.491 
 
 Surface and Volume Properties
  Accessible surface: 657.51  Positive charged surface: 355.474  Negative charged surface: 302.037  Volume: 348
  Hydrophobic surface: 533.184  Hydrophilic surface: 124.326
 
 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: no related molecules available.