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PUBCHEM-ZINC06069562

 MMsINC code: MMs03522455
Type: Neutral
Formula: C16H11BrO7
SMILES:   BrC1=CC(OC(C2=C1OC=1C(C(=O)C=C(C=1)C)=C2O)C(OC)=O)=O
InChI:   InChI=1/C16H11BrO7/c1-6-3-8(18)11-9(4-6)23-14-7(17)5-10(19)24-15(16(21)22-2)12(14)13(11)20/h3-5,15,20H,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=112.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.161 g/mol  logS: -5.36876  SlogP: 1.9818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178878  Sterimol/B1: 4.23599  Sterimol/B2: 4.68261  Sterimol/B3: 5.7207
  Sterimol/B4: 5.73027  Sterimol/L: 14.1168 
 
 Surface and Volume Properties
  Accessible surface: 525.769  Positive charged surface: 276.826  Negative charged surface: 248.943  Volume: 294
  Hydrophobic surface: 360.487  Hydrophilic surface: 165.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.