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PUBCHEM-ZINC05635553

 MMsINC code: MMs03331190
Type: Tautomer
Formula: C20H17ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)\C=C/NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C20H17ClN2O3/c21-15-7-5-13(6-8-15)19(24)9-10-22-18(20(25)26)11-14-12-23-17-4-2-1-3-16(14)17/h1-10,12,18,22-23H,11H2,(H,25,26)/b10-9-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.82 g/mol  logS: -4.5787  SlogP: 3.80317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994718  Sterimol/B1: 2.37629  Sterimol/B2: 4.31449  Sterimol/B3: 4.82952
  Sterimol/B4: 7.77263  Sterimol/L: 17.5933 
 
 Surface and Volume Properties
  Accessible surface: 616.44  Positive charged surface: 309.519  Negative charged surface: 303.568  Volume: 336.5
  Hydrophobic surface: 472.251  Hydrophilic surface: 144.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03331189
PUBCHEM-ZINC05635553