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CHEMBRIDGE-ZINC04964617

 MMsINC code: MMs00816090
Type: Neutral
Formula: C20H20N2O6
SMILES:   OC(=O)c1cc(ccc1NC(=O)CC)-c1cc(C(O)=O)c(NC(=O)CC)cc1
InChI:   InChI=1/C20H20N2O6/c1-3-17(23)21-15-7-5-11(9-13(15)19(25)26)12-6-8-16(22-18(24)4-2)14(10-12)20(27)28/h5-10H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.388 g/mol  logS: -4.5725  SlogP: 3.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00816202  Sterimol/B1: 2.54484  Sterimol/B2: 3.14299  Sterimol/B3: 4.8326
  Sterimol/B4: 7.57276  Sterimol/L: 20.9374 
 
 Surface and Volume Properties
  Accessible surface: 646.383  Positive charged surface: 397.388  Negative charged surface: 237.1  Volume: 346.5
  Hydrophobic surface: 368.875  Hydrophilic surface: 277.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00816091
CHEMBRIDGE-ZINC04964617