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NCID-ZINC04366948

 MMsINC code: MMs02384378
Type: Neutral
Formula: C28H18N2O6
SMILES:   O=C1c2c(cccc2Nc2ccccc2C(O)=O)C(=O)c2c1cccc2Nc1ccccc1C(O)=O
InChI:   InChI=1/C28H18N2O6/c31-25-18-10-6-14-22(30-20-12-4-2-8-16(20)28(35)36)24(18)26(32)17-9-5-13-21(23(17)25)29-19-11-3-1-7-15(19)27(33)34/h1-14,29-30H,(H,33,34)(H,35,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.46 g/mol  logS: -7.06444  SlogP: 5.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349351  Sterimol/B1: 2.86659  Sterimol/B2: 4.38912  Sterimol/B3: 4.78669
  Sterimol/B4: 6.30289  Sterimol/L: 20.3735 
 
 Surface and Volume Properties
  Accessible surface: 705.238  Positive charged surface: 396.178  Negative charged surface: 309.06  Volume: 420.875
  Hydrophobic surface: 487.439  Hydrophilic surface: 217.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02384379
NCID-ZINC04366948