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PUBCHEM-ZINC01138736

 MMsINC code: MMs02777598
Type: Neutral
Formula: C23H16BrClN2O4
SMILES:   Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(Cl)cc1)\C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C23H16BrClN2O4/c24-17-8-6-15(7-9-17)21(28)27-20(12-14-4-10-18(25)11-5-14)22(29)26-19-3-1-2-16(13-19)23(30)31/h1-13H,(H,26,29)(H,27,28)(H,30,31)/b20-12-

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Potential Energy
Epot(MMFF94)=142.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.748 g/mol  logS: -7.66079  SlogP: 5.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346307  Sterimol/B1: 2.51869  Sterimol/B2: 3.79583  Sterimol/B3: 5.25834
  Sterimol/B4: 8.62459  Sterimol/L: 16.9609 
 
 Surface and Volume Properties
  Accessible surface: 710.112  Positive charged surface: 290.466  Negative charged surface: 419.646  Volume: 401.75
  Hydrophobic surface: 553.077  Hydrophilic surface: 157.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02777599
PUBCHEM-ZINC01138736