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NCID-ZINC01619303

 MMsINC code: MMs02267880
Type: Neutral
Formula: C22H20N2O6
SMILES:   O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)N(C=C1)Cc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H20N2O6/c1-29-20(26)17-7-3-15(4-8-17)13-23-12-11-19(25)24(22(23)28)14-16-5-9-18(10-6-16)21(27)30-2/h3-12H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.50033  SlogP: 3.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523417  Sterimol/B1: 3.48629  Sterimol/B2: 3.63004  Sterimol/B3: 5.03598
  Sterimol/B4: 5.7722  Sterimol/L: 22.5064 
 
 Surface and Volume Properties
  Accessible surface: 683.142  Positive charged surface: 449.299  Negative charged surface: 233.843  Volume: 379.25
  Hydrophobic surface: 538.583  Hydrophilic surface: 144.559
 
 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.