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NCID-ZINC01573055

 MMsINC code: MMs02232617
Type: Tautomer
Formula: C17H12N2O6
SMILES:   Oc1ccccc1N1C(=O)C(=O)\C(=C(\O)/Nc2ccccc2O)\C1=O
InChI:   InChI=1/C17H12N2O6/c20-11-7-3-1-5-9(11)18-15(23)13-14(22)17(25)19(16(13)24)10-6-2-4-8-12(10)21/h1-8,18,20-21,23H/b15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.291 g/mol  logS: -3.46083  SlogP: 1.4218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590411  Sterimol/B1: 3.42085  Sterimol/B2: 4.25775  Sterimol/B3: 4.66234
  Sterimol/B4: 5.06675  Sterimol/L: 16.8292 
 
 Surface and Volume Properties
  Accessible surface: 548.88  Positive charged surface: 292.501  Negative charged surface: 256.38  Volume: 287.875
  Hydrophobic surface: 328.415  Hydrophilic surface: 220.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02232614
NCID-ZINC01573055