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NCID-ZINC05835267

 MMsINC code: MMs02504462
Type: Neutral
Formula: C20H18N2O6
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)CC(O)=O
InChI:   InChI=1/C20H18N2O6/c23-17(24)12-16(20(27)28)22-19(26)15(11-13-7-3-1-4-8-13)21-18(25)14-9-5-2-6-10-14/h1-11,16H,12H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/b15-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -3.91645  SlogP: 1.5016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790844  Sterimol/B1: 2.77877  Sterimol/B2: 3.16442  Sterimol/B3: 4.86602
  Sterimol/B4: 8.58067  Sterimol/L: 16.3232 
 
 Surface and Volume Properties
  Accessible surface: 601.359  Positive charged surface: 361.941  Negative charged surface: 239.417  Volume: 344.375
  Hydrophobic surface: 416.634  Hydrophilic surface: 184.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02504463
NCID-ZINC05835267