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PUBCHEM-ZINC02990803

 MMsINC code: MMs02976083
Type: Neutral
Formula: C19H13ClN2O6
SMILES:   Clc1cc(\C=C\2/C(=O)N(c3ccc(cc3)C(O)=O)C(=O)NC/2=O)c(OC)cc1
InChI:   InChI=1/C19H13ClN2O6/c1-28-15-7-4-12(20)8-11(15)9-14-16(23)21-19(27)22(17(14)24)13-5-2-10(3-6-13)18(25)26/h2-9H,1H3,(H,25,26)(H,21,23,27)/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.774 g/mol  logS: -5.28304  SlogP: 2.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119626  Sterimol/B1: 2.21694  Sterimol/B2: 4.38919  Sterimol/B3: 6.79791
  Sterimol/B4: 6.86991  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 614.341  Positive charged surface: 330.099  Negative charged surface: 284.241  Volume: 331.875
  Hydrophobic surface: 393.923  Hydrophilic surface: 220.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02976084
PUBCHEM-ZINC02990803