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CHEMBRIDGE-ZINC04820160

 MMsINC code: MMs00792320
Type: Tautomer
Formula: C22H22ClNO5
SMILES:   Clc1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClNO5/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(23)9-5-14)24(12-13-28-2)22(27)21(18)26/h4-11,19,25H,3,12-13H2,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -5.11712  SlogP: 3.9023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222446  Sterimol/B1: 4.25781  Sterimol/B2: 5.54206  Sterimol/B3: 5.83651
  Sterimol/B4: 6.61734  Sterimol/L: 15.629 
 
 Surface and Volume Properties
  Accessible surface: 651.187  Positive charged surface: 398.851  Negative charged surface: 252.336  Volume: 382.25
  Hydrophobic surface: 509.069  Hydrophilic surface: 142.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00792318
CHEMBRIDGE-ZINC04820160