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NCID-ZINC06001825

 MMsINC code: MMs02514226
Type: Neutral
Formula: C28H20N2O4
SMILES:   OC(=O)c1ccc(\N=C(/C(=N\c2ccc(cc2)C(O)=O)/c2ccccc2)\c2ccccc2)
cc1
InChI:   InChI=1/C28H20N2O4/c31-27(32)21-11-15-23(16-12-21)29-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)30-24-17-13-22(14-18-24)28(33)34/h1-18H,(H,31,32)(H,33,34)/b29-25+,30-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.478 g/mol  logS: -7.5651  SlogP: 6.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750447  Sterimol/B1: 2.43775  Sterimol/B2: 3.32588  Sterimol/B3: 3.88276
  Sterimol/B4: 9.99693  Sterimol/L: 19.5466 
 
 Surface and Volume Properties
  Accessible surface: 707.495  Positive charged surface: 403.388  Negative charged surface: 304.107  Volume: 423
  Hydrophobic surface: 507.519  Hydrophilic surface: 199.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs02514227
NCID-ZINC06001825