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INDOFINE-ZINC00058218

 MMsINC code: MMs02091474
Type: Neutral
Formula: C8H6BrNO4
SMILES:   Brc1cc(C(=O)C)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H6BrNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.043 g/mol  logS: -3.21582  SlogP: 2.2655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200943  Sterimol/B1: 2.34571  Sterimol/B2: 2.40259  Sterimol/B3: 3.79889
  Sterimol/B4: 6.16523  Sterimol/L: 11.4424 
 
 Surface and Volume Properties
  Accessible surface: 382.304  Positive charged surface: 135.65  Negative charged surface: 246.653  Volume: 180.625
  Hydrophobic surface: 236.582  Hydrophilic surface: 145.722
 
 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.