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ACROSORGANICS-ZINC01670351

 MMsINC code: MMs00010497
Type: Neutral
Formula: C8H8BrNO3
SMILES:   BrCCOc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8BrNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.06 g/mol  logS: -3.31902  SlogP: 2.3685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290962  Sterimol/B1: 2.42406  Sterimol/B2: 2.76408  Sterimol/B3: 3.7285
  Sterimol/B4: 4.85523  Sterimol/L: 13.014 
 
 Surface and Volume Properties
  Accessible surface: 399.751  Positive charged surface: 163.459  Negative charged surface: 236.292  Volume: 181.5
  Hydrophobic surface: 222.584  Hydrophilic surface: 177.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.