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NCID-ZINC01683334

 MMsINC code: MMs02316943
Type: Neutral
Formula: C14H8Br2O4
SMILES:   Brc1cc(C(=O)C(=O)c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H

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Potential Energy
Epot(MMFF94)=78.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.022 g/mol  logS: -5.24592  SlogP: 3.6884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136156  Sterimol/B1: 3.40592  Sterimol/B2: 4.62644  Sterimol/B3: 4.90571
  Sterimol/B4: 5.83494  Sterimol/L: 12.9042 
 
 Surface and Volume Properties
  Accessible surface: 519.836  Positive charged surface: 177.442  Negative charged surface: 342.394  Volume: 276
  Hydrophobic surface: 382.306  Hydrophilic surface: 137.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.