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ENAMINE-ZINC01774489

 MMsINC code: MMs01244137
Type: Neutral
Formula: C20H19NO6
SMILES:   O(Cc1ccccc1)C(=O)/C(/NC(OCc1ccccc1)=O)=C\CC(O)=O
InChI:   InChI=1/C20H19NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-11H,12-14H2,(H,21,25)(H,22,23)/b17-11-

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Potential Energy
Epot(MMFF94)=74.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -4.23303  SlogP: 3.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482662  Sterimol/B1: 3.56546  Sterimol/B2: 3.61821  Sterimol/B3: 3.97894
  Sterimol/B4: 7.66132  Sterimol/L: 20.4966 
 
 Surface and Volume Properties
  Accessible surface: 684.671  Positive charged surface: 400.327  Negative charged surface: 284.343  Volume: 343.25
  Hydrophobic surface: 485.96  Hydrophilic surface: 198.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01244138
ENAMINE-ZINC01774489