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CHEMBLOCK-ZINC01440852

 MMsINC code: MMs00526569
Type: Neutral
Formula: C13H12Br2O4
SMILES:   Brc1c2c(oc(C)c2C(OCC)=O)cc(Br)c1OC
InChI:   InChI=1/C13H12Br2O4/c1-4-18-13(16)9-6(2)19-8-5-7(14)12(17-3)11(15)10(8)9/h5H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=56.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.043 g/mol  logS: -6.0837  SlogP: 4.45152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714838  Sterimol/B1: 2.5209  Sterimol/B2: 2.59146  Sterimol/B3: 4.58687
  Sterimol/B4: 7.54792  Sterimol/L: 13.9981 
 
 Surface and Volume Properties
  Accessible surface: 517.548  Positive charged surface: 256.911  Negative charged surface: 254.884  Volume: 278.875
  Hydrophobic surface: 446.949  Hydrophilic surface: 70.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.