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PUBCHEM-ZINC01995859

 MMsINC code: MMs02839008
Type: Ionized
Formula: C10H5BrO5-2
SMILES:   Brc1cc(ccc1O)C=C(C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H7BrO5/c11-7-4-5(1-2-8(7)12)3-6(9(13)14)10(15)16/h1-4,12H,(H,13,14)(H,15,16)/p-2

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Potential Energy
Epot(MMFF94)=29.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.049 g/mol  logS: -3.11487  SlogP: -0.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788473  Sterimol/B1: 2.40768  Sterimol/B2: 3.09355  Sterimol/B3: 4.57261
  Sterimol/B4: 5.42917  Sterimol/L: 12.44 
 
 Surface and Volume Properties
  Accessible surface: 414.096  Positive charged surface: 120.17  Negative charged surface: 293.926  Volume: 199.875
  Hydrophobic surface: 209.451  Hydrophilic surface: 204.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02839007
PUBCHEM-ZINC01995859