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IBS-ZINC04532176

 MMsINC code: MMs01886724
Type: Neutral
Formula: C8H6BrNO4
SMILES:   Brc1cc([N+](=O)[O-])cc2OCCOc12
InChI:   InChI=1/C8H6BrNO4/c9-6-3-5(10(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.043 g/mol  logS: -3.5151  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351953  Sterimol/B1: 2.67166  Sterimol/B2: 2.83698  Sterimol/B3: 2.95931
  Sterimol/B4: 6.76216  Sterimol/L: 11.4888 
 
 Surface and Volume Properties
  Accessible surface: 381.903  Positive charged surface: 170.899  Negative charged surface: 211.003  Volume: 176.375
  Hydrophobic surface: 285.076  Hydrophilic surface: 96.827
 
 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.