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PUBCHEM-ZINC04517889

 MMsINC code: MMs03127469
Type: Ionized
Formula: C21H13N2O4-
SMILES:   Oc1cc(ccc1)-c1nc2cc(ccc2nc1-c1cc(O)ccc1)C(=O)[O-]
InChI:   InChI=1/C21H14N2O4/c24-15-5-1-3-12(9-15)19-20(13-4-2-6-16(25)10-13)23-18-11-14(21(26)27)7-8-17(18)22-19/h1-11,24-25H,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.345 g/mol  logS: -4.98039  SlogP: 2.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827179  Sterimol/B1: 2.17321  Sterimol/B2: 4.56546  Sterimol/B3: 5.16337
  Sterimol/B4: 8.22121  Sterimol/L: 15.1982 
 
 Surface and Volume Properties
  Accessible surface: 585.324  Positive charged surface: 305.452  Negative charged surface: 277.038  Volume: 324.625
  Hydrophobic surface: 365.375  Hydrophilic surface: 219.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03127468
PUBCHEM-ZINC04517889