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ENAMINE-ZINC03475532

 MMsINC code: MMs01463414
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1CCN(CC1)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(c1ccccc1C)C2=O
InChI:   InChI=1/C22H20N2O6/c1-14-4-2-3-5-18(14)24-20(26)16-7-6-15(12-17(16)21(24)27)22(28)30-13-19(25)23-8-10-29-11-9-23/h2-7,12H,8-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.65885  SlogP: 1.81122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357757  Sterimol/B1: 2.30625  Sterimol/B2: 3.62275  Sterimol/B3: 4.83039
  Sterimol/B4: 6.09696  Sterimol/L: 21.873 
 
 Surface and Volume Properties
  Accessible surface: 676.204  Positive charged surface: 416.323  Negative charged surface: 259.882  Volume: 369.625
  Hydrophobic surface: 523.24  Hydrophilic surface: 152.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.