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CHEMBRIDGE-ZINC00754150

 MMsINC code: MMs00643415
Type: Neutral
Formula: C11H8Br2O4
SMILES:   Brc1c2oc(C(O)=O)c(c2cc(Br)c1OC)C
InChI:   InChI=1/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.989 g/mol  logS: -5.34416  SlogP: 3.97302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275149  Sterimol/B1: 2.41712  Sterimol/B2: 2.96655  Sterimol/B3: 2.99784
  Sterimol/B4: 6.87227  Sterimol/L: 13.0983 
 
 Surface and Volume Properties
  Accessible surface: 459.612  Positive charged surface: 202.513  Negative charged surface: 251.698  Volume: 240.875
  Hydrophobic surface: 352.784  Hydrophilic surface: 106.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00643416
CHEMBRIDGE-ZINC00754150