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NCID-ZINC05835206

 MMsINC code: MMs02504453
Type: Ionized
Formula: C20H17N2O6-
SMILES:   O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C\c1ccccc1O)CC(=O)[O-]
InChI:   InChI=1/C20H18N2O6/c23-16-9-5-4-8-13(16)10-14(21-18(26)12-6-2-1-3-7-12)19-22-15(11-17(24)25)20(27)28-19/h1-10,15,19,22-23H,11H2,(H,21,26)(H,24,25)/p-1/b14-10-/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.364 g/mol  logS: -3.85122  SlogP: 0.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137748  Sterimol/B1: 2.362  Sterimol/B2: 3.77239  Sterimol/B3: 4.37875
  Sterimol/B4: 9.6042  Sterimol/L: 15.9003 
 
 Surface and Volume Properties
  Accessible surface: 618.064  Positive charged surface: 321.811  Negative charged surface: 296.253  Volume: 345
  Hydrophobic surface: 408.884  Hydrophilic surface: 209.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02504452
NCID-ZINC05835206