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ENAMINE-ZINC03492924

 MMsINC code: MMs01472275
Type: Neutral
Formula: C20H19NO5
SMILES:   O(Cc1ccc(cc1)C(OC)=O)C(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C20H19NO5/c1-14(22)21-18(12-15-6-4-3-5-7-15)20(24)26-13-16-8-10-17(11-9-16)19(23)25-2/h3-12H,13H2,1-2H3,(H,21,22)/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.66754  SlogP: 2.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929003  Sterimol/B1: 2.2897  Sterimol/B2: 3.69587  Sterimol/B3: 4.1045
  Sterimol/B4: 10.9585  Sterimol/L: 16.2165 
 
 Surface and Volume Properties
  Accessible surface: 617.455  Positive charged surface: 389.035  Negative charged surface: 228.42  Volume: 336.125
  Hydrophobic surface: 508.311  Hydrophilic surface: 109.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.