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PUBCHEM-ZINC01851457

 MMsINC code: MMs02825828
Type: Neutral
Formula: C19H15ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)NC(Cc1cc(O)nc2c1cccc2)C(O)=O
InChI:   InChI=1/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.792 g/mol  logS: -4.62836  SlogP: 3.01947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197139  Sterimol/B1: 2.72934  Sterimol/B2: 5.34469  Sterimol/B3: 5.66177
  Sterimol/B4: 6.07385  Sterimol/L: 15.8099 
 
 Surface and Volume Properties
  Accessible surface: 596.477  Positive charged surface: 280.785  Negative charged surface: 312.54  Volume: 326.875
  Hydrophobic surface: 395.991  Hydrophilic surface: 200.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs02825829
PUBCHEM-ZINC01851457