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CHEMBRIDGE-ZINC04837969

 MMsINC code: MMs00796650
Type: Neutral
Formula: C15H14BrClN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(Cl)cc1N1CCOCC1
InChI:   InChI=1/C15H14BrClN2O3/c16-14-4-3-13(22-14)15(20)18-11-2-1-10(17)9-12(11)19-5-7-21-8-6-19/h1-4,9H,5-8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.645 g/mol  logS: -5.46127  SlogP: 3.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992531  Sterimol/B1: 2.58981  Sterimol/B2: 3.32141  Sterimol/B3: 3.99109
  Sterimol/B4: 9.0787  Sterimol/L: 13.7332 
 
 Surface and Volume Properties
  Accessible surface: 575.767  Positive charged surface: 289.369  Negative charged surface: 286.398  Volume: 298.625
  Hydrophobic surface: 511.349  Hydrophilic surface: 64.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.