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PUBCHEM-ZINC02567959

MMsINC code: MMs02902252

Type: Neutral
Formula: C8H8BrNO3
SMILES:   BrCc1cc([N+](=O)[O-])ccc1OC
InChI:   InChI=1/C8H8BrNO3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.06 g/mol  logS: -3.29258  SlogP: 2.7647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502642  Sterimol/B1: 2.34398  Sterimol/B2: 3.11607  Sterimol/B3: 3.82542
  Sterimol/B4: 6.26712  Sterimol/L: 11.4942 
 
 Surface and Volume Properties
  Accessible surface: 387.852  Positive charged surface: 175.337  Negative charged surface: 212.515  Volume: 180.5
  Hydrophobic surface: 207.897  Hydrophilic surface: 179.955
 
 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.