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PUBCHEM-ZINC05248858

 MMsINC code: MMs03227903
Type: Neutral
Formula: C10H11Br2NO4
SMILES:   BrCCOc1cc([N+](=O)[O-])ccc1OCCBr
InChI:   InChI=1/C10H11Br2NO4/c11-3-5-16-9-2-1-8(13(14)15)7-10(9)17-6-4-12/h1-2,7H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.009 g/mol  logS: -4.46293  SlogP: 3.1422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530429  Sterimol/B1: 3.46329  Sterimol/B2: 3.74936  Sterimol/B3: 3.80836
  Sterimol/B4: 8.89935  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 512.098  Positive charged surface: 215.585  Negative charged surface: 296.512  Volume: 250.375
  Hydrophobic surface: 249.828  Hydrophilic surface: 262.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.