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CHEMBRIDGE-ZINC02860925

 MMsINC code: MMs00728331
Type: Neutral
Formula: C10H8BrNO4
SMILES:   Brc1cc(C(=O)C(O)=O)c(NC(=O)C)cc1
InChI:   InChI=1/C10H8BrNO4/c1-5(13)12-8-3-2-6(11)4-7(8)9(14)10(15)16/h2-4H,1H3,(H,12,13)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.081 g/mol  logS: -2.98547  SlogP: 1.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215248  Sterimol/B1: 2.3779  Sterimol/B2: 2.47097  Sterimol/B3: 4.05703
  Sterimol/B4: 6.64366  Sterimol/L: 11.6096 
 
 Surface and Volume Properties
  Accessible surface: 426.705  Positive charged surface: 187.083  Negative charged surface: 239.622  Volume: 207.75
  Hydrophobic surface: 261.444  Hydrophilic surface: 165.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00728332
CHEMBRIDGE-ZINC02860925