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ACROSORGANICS-ZINC00404762

 MMsINC code: MMs00007770
Type: Neutral
Formula: C8H4BrNO2
SMILES:   BrN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C8H4BrNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.029 g/mol  logS: -3.14018  SlogP: 1.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.2178e-07  Sterimol/B1: 2.1646  Sterimol/B2: 2.1674  Sterimol/B3: 3.30722
  Sterimol/B4: 4.68827  Sterimol/L: 11.0185 
 
 Surface and Volume Properties
  Accessible surface: 349.457  Positive charged surface: 213.177  Negative charged surface: 136.28  Volume: 159.5
  Hydrophobic surface: 262.843  Hydrophilic surface: 86.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.