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PUBCHEM-ZINC04517884

 MMsINC code: MMs03127466
Type: Neutral
Formula: C21H14N2O4
SMILES:   Oc1ccc(cc1)-c1nc2cc(ccc2nc1-c1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C21H14N2O4/c24-15-6-1-12(2-7-15)19-20(13-3-8-16(25)9-4-13)23-18-11-14(21(26)27)5-10-17(18)22-19/h1-11,24-25H,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.353 g/mol  logS: -4.71994  SlogP: 4.0732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280608  Sterimol/B1: 2.39332  Sterimol/B2: 3.0167  Sterimol/B3: 3.40313
  Sterimol/B4: 8.67269  Sterimol/L: 16.2965 
 
 Surface and Volume Properties
  Accessible surface: 580.123  Positive charged surface: 330.525  Negative charged surface: 244.582  Volume: 320
  Hydrophobic surface: 341.953  Hydrophilic surface: 238.17
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03127467
PUBCHEM-ZINC04517884