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PUBCHEM-ZINC02173770

 MMsINC code: MMs02881229
Type: Neutral
Formula: C9H8BrNO4
SMILES:   BrC(CC(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H8BrNO4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5H2,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.07 g/mol  logS: -3.11996  SlogP: 2.601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723686  Sterimol/B1: 2.52713  Sterimol/B2: 2.79688  Sterimol/B3: 4.56137
  Sterimol/B4: 6.33425  Sterimol/L: 13.1556 
 
 Surface and Volume Properties
  Accessible surface: 412.682  Positive charged surface: 156.665  Negative charged surface: 256.017  Volume: 196.625
  Hydrophobic surface: 166.676  Hydrophilic surface: 246.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02881230
PUBCHEM-ZINC02173770