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PUBCHEM-ZINC01184078

 MMsINC code: MMs02784409
Type: Neutral
Formula: C20H15ClN2O6
SMILES:   Clc1ccccc1N1C(=O)\C(=C\c2cc(ccc2OCC)C(O)=O)\C(=O)NC1=O
InChI:   InChI=1/C20H15ClN2O6/c1-2-29-16-8-7-11(19(26)27)9-12(16)10-13-17(24)22-20(28)23(18(13)25)15-6-4-3-5-14(15)21/h3-10H,2H2,1H3,(H,26,27)(H,22,24,28)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.801 g/mol  logS: -5.61025  SlogP: 3.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558731  Sterimol/B1: 2.11482  Sterimol/B2: 3.3836  Sterimol/B3: 3.82227
  Sterimol/B4: 10.5891  Sterimol/L: 16.3069 
 
 Surface and Volume Properties
  Accessible surface: 645.298  Positive charged surface: 346.193  Negative charged surface: 299.105  Volume: 349.125
  Hydrophobic surface: 412.02  Hydrophilic surface: 233.278
 
 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


MMs02784410
PUBCHEM-ZINC01184078