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ENAMINE-ZINC06887299

 MMsINC code: MMs01711713
Type: Tautomer
Formula: C19H13BrN2O3
SMILES:   Brc1ccccc1\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O
InChI:   InChI=1/C19H13BrN2O3/c20-15-4-2-1-3-11(15)9-12-7-8-22-17(12)21-16-10-13(19(24)25)5-6-14(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.228 g/mol  logS: -5.45932  SlogP: 4.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259204  Sterimol/B1: 2.12633  Sterimol/B2: 4.96038  Sterimol/B3: 5.04734
  Sterimol/B4: 5.24442  Sterimol/L: 17.7286 
 
 Surface and Volume Properties
  Accessible surface: 578.019  Positive charged surface: 293.243  Negative charged surface: 284.776  Volume: 321.25
  Hydrophobic surface: 426.427  Hydrophilic surface: 151.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01711712
ENAMINE-ZINC06887299