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ACROSORGANICS-ZINC00153650

 MMsINC code: MMs00004766
Type: Neutral
Formula: C8H6BrNO3
SMILES:   BrCC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.044 g/mol  logS: -3.57355  SlogP: 2.1724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137917  Sterimol/B1: 2.37397  Sterimol/B2: 2.37514  Sterimol/B3: 2.5631
  Sterimol/B4: 5.96491  Sterimol/L: 12.8371 
 
 Surface and Volume Properties
  Accessible surface: 378.326  Positive charged surface: 120.473  Negative charged surface: 257.852  Volume: 174.375
  Hydrophobic surface: 171.054  Hydrophilic surface: 207.272
 
 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.