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ASINEX-ZINC02948900

 MMsINC code: MMs00281772
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(O)=O)C
InChI:   InChI=1/C19H17ClN2O4/c1-12(19(25)26)21-18(24)16(11-13-7-9-15(20)10-8-13)22-17(23)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,24)(H,22,23)(H,25,26)/b16-11-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -5.10019  SlogP: 2.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975118  Sterimol/B1: 2.364  Sterimol/B2: 3.93001  Sterimol/B3: 4.76038
  Sterimol/B4: 8.85736  Sterimol/L: 16.4425 
 
 Surface and Volume Properties
  Accessible surface: 610.258  Positive charged surface: 295.224  Negative charged surface: 315.035  Volume: 336
  Hydrophobic surface: 451.113  Hydrophilic surface: 159.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00281773
ASINEX-ZINC02948900