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SIAL-ZINC02164036

 MMsINC code: MMs03913950
Type: Neutral
Formula: C11H12Br2O4
SMILES:   BrC(C(Br)C(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C11H12Br2O4/c1-16-7-4-3-6(5-8(7)17-2)9(12)10(13)11(14)15/h3-5,9-10H,1-2H3,(H,14,15)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.021 g/mol  logS: -3.6421  SlogP: 3.5033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659232  Sterimol/B1: 2.99986  Sterimol/B2: 3.28756  Sterimol/B3: 4.36163
  Sterimol/B4: 7.07452  Sterimol/L: 14.0805 
 
 Surface and Volume Properties
  Accessible surface: 479.105  Positive charged surface: 271.57  Negative charged surface: 207.535  Volume: 252
  Hydrophobic surface: 253.269  Hydrophilic surface: 225.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03913951
SIAL-ZINC02164036