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PUBCHEM-ZINC01138736

 MMsINC code: MMs02777599
Type: Ionized
Formula: C23H15BrClN2O4-
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)/p-1/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.74 g/mol  logS: -7.92124  SlogP: 3.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493666  Sterimol/B1: 3.58797  Sterimol/B2: 3.74849  Sterimol/B3: 5.71757
  Sterimol/B4: 7.14339  Sterimol/L: 18.5486 
 
 Surface and Volume Properties
  Accessible surface: 718.369  Positive charged surface: 283.495  Negative charged surface: 434.874  Volume: 406.375
  Hydrophobic surface: 579.91  Hydrophilic surface: 138.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02777598
PUBCHEM-ZINC01138736