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CHEMBRIDGE-ZINC02987484

 MMsINC code: MMs00746453
Type: Neutral
Formula: C21H20N2O6
SMILES:   O(CCOc1ccc(cc1)C)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H20N2O6/c1-13-3-6-15(7-4-13)28-9-10-29-17-8-5-14(12-18(17)27-2)11-16-19(24)22-21(26)23-20(16)25/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -5.2305  SlogP: 2.21082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281428  Sterimol/B1: 3.24624  Sterimol/B2: 3.52223  Sterimol/B3: 4.27312
  Sterimol/B4: 6.06398  Sterimol/L: 21.1398 
 
 Surface and Volume Properties
  Accessible surface: 684.368  Positive charged surface: 449.417  Negative charged surface: 234.951  Volume: 360.125
  Hydrophobic surface: 482.279  Hydrophilic surface: 202.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.