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PUBCHEM-ZINC05604872

 MMsINC code: MMs03322262
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(NC(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)ccc1
InChI:   InChI=1/C18H16ClN3O3/c19-12-4-3-5-13(9-12)21-18(25)22-16(17(23)24)8-11-10-20-15-7-2-1-6-14(11)15/h1-7,9-10,16,20H,8H2,(H,23,24)(H2,21,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.27759  SlogP: 3.63867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13645  Sterimol/B1: 2.41618  Sterimol/B2: 3.4393  Sterimol/B3: 5.58948
  Sterimol/B4: 9.45452  Sterimol/L: 13.5674 
 
 Surface and Volume Properties
  Accessible surface: 590.712  Positive charged surface: 301.073  Negative charged surface: 286.842  Volume: 318.875
  Hydrophobic surface: 422.923  Hydrophilic surface: 167.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Ions/Tautomers related molecules


MMs03322263
PUBCHEM-ZINC05604872