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CHEMBRIDGE-ZINC04870813

 MMsINC code: MMs00807814
Type: Ionized
Formula: C19H13ClNO5-
SMILES:   Clc1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C19H14ClNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,23H,1H3,(H,25,26)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.768 g/mol  logS: -4.89006  SlogP: 2.288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212924  Sterimol/B1: 2.36584  Sterimol/B2: 4.14128  Sterimol/B3: 6.05611
  Sterimol/B4: 8.31357  Sterimol/L: 14.4104 
 
 Surface and Volume Properties
  Accessible surface: 570.426  Positive charged surface: 239.75  Negative charged surface: 330.676  Volume: 322.375
  Hydrophobic surface: 372.515  Hydrophilic surface: 197.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00807809
CHEMBRIDGE-ZINC04870813