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CHEMBRIDGE-ZINC00148535

 MMsINC code: MMs00591938
Type: Neutral
Formula: C15H13BrO4
SMILES:   Brc1ccccc1OCC(Oc1ccc(OC)cc1)=O
InChI:   InChI=1/C15H13BrO4/c1-18-11-6-8-12(9-7-11)20-15(17)10-19-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=89.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.169 g/mol  logS: -4.71653  SlogP: 3.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366429  Sterimol/B1: 2.58802  Sterimol/B2: 3.82093  Sterimol/B3: 4.24592
  Sterimol/B4: 4.93343  Sterimol/L: 18.3833 
 
 Surface and Volume Properties
  Accessible surface: 546.988  Positive charged surface: 294.823  Negative charged surface: 252.165  Volume: 273.875
  Hydrophobic surface: 498.759  Hydrophilic surface: 48.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.