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KEYORGANICS-ZINC00396116

 MMsINC code: MMs02093505
Type: Neutral
Formula: C8H4BrNO3
SMILES:   Brc1cc2c(NC(OC2=O)=O)cc1
InChI:   InChI=1/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.028 g/mol  logS: -3.5841  SlogP: 2.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616365  Sterimol/B1: 2.17594  Sterimol/B2: 2.21407  Sterimol/B3: 3.03658
  Sterimol/B4: 5.57138  Sterimol/L: 11.7642 
 
 Surface and Volume Properties
  Accessible surface: 355.29  Positive charged surface: 127.979  Negative charged surface: 227.311  Volume: 162.75
  Hydrophobic surface: 206.843  Hydrophilic surface: 148.447
 
 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.