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ASINEX-ZINC00055185

 MMsINC code: MMs00066284
Type: Ionized
Formula: C15H7BrNO4-
SMILES:   Brc1cc2c(cc1)C(=O)N(c1ccccc1C(=O)[O-])C2=O
InChI:   InChI=1/C15H8BrNO4/c16-8-5-6-9-11(7-8)14(19)17(13(9)18)12-4-2-1-3-10(12)15(20)21/h1-7H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.128 g/mol  logS: -5.07883  SlogP: 1.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443174  Sterimol/B1: 2.8803  Sterimol/B2: 3.63239  Sterimol/B3: 3.63856
  Sterimol/B4: 5.43751  Sterimol/L: 15.1992 
 
 Surface and Volume Properties
  Accessible surface: 484.717  Positive charged surface: 166.151  Negative charged surface: 318.566  Volume: 259.375
  Hydrophobic surface: 350.912  Hydrophilic surface: 133.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00066283
ASINEX-ZINC00055185