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CHEMSTAR-ZINC04015775

 MMsINC code: MMs01087087
Type: Neutral
Formula: C40H28N2O4
SMILES:   O(c1cc(Oc2ccc(NC(=O)c3c4c(ccc3)cccc4)cc2)ccc1)c1ccc(NC(=O)c2
c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C40H28N2O4/c43-39(37-16-5-10-27-8-1-3-14-35(27)37)41-29-18-22-31(23-19-29)45-33-12-7-13-34(26-33)46-32-24-20-30(21-25-32)42-40(44)38-17-6-11-28-9-2-4-15-36(28)38/h1-26H,(H,41,43)(H,42,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.674 g/mol  logS: -12.646  SlogP: 10.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465367  Sterimol/B1: 2.64774  Sterimol/B2: 3.76907  Sterimol/B3: 7.44473
  Sterimol/B4: 8.23803  Sterimol/L: 27.6416 
 
 Surface and Volume Properties
  Accessible surface: 966.173  Positive charged surface: 511.366  Negative charged surface: 434.249  Volume: 575.25
  Hydrophobic surface: 910.279  Hydrophilic surface: 55.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.