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ENAMINE-ZINC04221068

 MMsINC code: MMs01536492
Type: Neutral
Formula: C23H20N2O5
SMILES:   Oc1ccc(cc1)-c1ccc(cc1)C(OC(C(=O)NC(=O)NC)c1ccccc1)=O
InChI:   InChI=1/C23H20N2O5/c1-24-23(29)25-21(27)20(17-5-3-2-4-6-17)30-22(28)18-9-7-15(8-10-18)16-11-13-19(26)14-12-16/h2-14,20,26H,1H3,(H2,24,25,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -6.00004  SlogP: 3.5084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057843  Sterimol/B1: 2.39485  Sterimol/B2: 3.99589  Sterimol/B3: 4.581
  Sterimol/B4: 9.26014  Sterimol/L: 21.2635 
 
 Surface and Volume Properties
  Accessible surface: 700.655  Positive charged surface: 400.198  Negative charged surface: 287.43  Volume: 377
  Hydrophobic surface: 527.853  Hydrophilic surface: 172.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.