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CHEMBLOCK-ZINC04361092

 MMsINC code: MMs00549444
Type: Neutral
Formula: C14H8BrClN2O5
SMILES:   Brc1cc(C(O)=O)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChI:   InChI=1/C14H8BrClN2O5/c15-7-1-4-12(10(5-7)14(20)21)17-13(19)9-6-8(18(22)23)2-3-11(9)16/h1-6H,(H,17,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=92.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.584 g/mol  logS: -5.93918  SlogP: 3.9612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219142  Sterimol/B1: 2.78428  Sterimol/B2: 2.8685  Sterimol/B3: 5.09609
  Sterimol/B4: 5.65173  Sterimol/L: 15.866 
 
 Surface and Volume Properties
  Accessible surface: 539.89  Positive charged surface: 186.596  Negative charged surface: 353.293  Volume: 283.25
  Hydrophobic surface: 354.543  Hydrophilic surface: 185.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00549445
CHEMBLOCK-ZINC04361092