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CHEMSTAR-ZINC04182125

 MMsINC code: MMs01110980
Type: Neutral
Formula: C21H20N2O6
SMILES:   O(CC)c1cc(ccc1OCCOc1ccccc1)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C21H20N2O6/c1-2-27-18-13-14(12-16-19(24)22-21(26)23-20(16)25)8-9-17(18)29-11-10-28-15-6-4-3-5-7-15/h3-9,12-13H,2,10-11H2,1H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -5.08379  SlogP: 2.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405306  Sterimol/B1: 2.45485  Sterimol/B2: 2.4655  Sterimol/B3: 4.56187
  Sterimol/B4: 9.06976  Sterimol/L: 20.2383 
 
 Surface and Volume Properties
  Accessible surface: 688.048  Positive charged surface: 435.541  Negative charged surface: 252.507  Volume: 361.5
  Hydrophobic surface: 467.394  Hydrophilic surface: 220.654
 
 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.