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PUBCHEM-ZINC04166130

 MMsINC code: MMs03095451
Type: Neutral
Formula: C21H15BrN2O4
SMILES:   Brc1ccccc1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C21H15BrN2O4/c22-17-7-3-1-5-15(17)20(26)23-14-11-9-13(10-12-14)19(25)24-18-8-4-2-6-16(18)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)

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Potential Energy
Epot(MMFF94)=124.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.265 g/mol  logS: -6.38465  SlogP: 4.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0057571  Sterimol/B1: 2.5734  Sterimol/B2: 2.64859  Sterimol/B3: 4.27563
  Sterimol/B4: 6.17778  Sterimol/L: 20.5804 
 
 Surface and Volume Properties
  Accessible surface: 643.033  Positive charged surface: 311.271  Negative charged surface: 331.762  Volume: 357.875
  Hydrophobic surface: 506.197  Hydrophilic surface: 136.836
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03095452
PUBCHEM-ZINC04166130