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IBS-ZINC04769972

 MMsINC code: MMs01892332
Type: Neutral
Formula: C11H9BrO5
SMILES:   Brc1oc(cc1)\C=C(\C(=C\C(O)=O)\C)/C(O)=O
InChI:   InChI=1/C11H9BrO5/c1-6(4-10(13)14)8(11(15)16)5-7-2-3-9(12)17-7/h2-5H,1H3,(H,13,14)(H,15,16)/b6-4-,8-5+

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Potential Energy
Epot(MMFF94)=42.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.092 g/mol  logS: -3.85497  SlogP: 2.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372165  Sterimol/B1: 2.15933  Sterimol/B2: 3.00821  Sterimol/B3: 5.69608
  Sterimol/B4: 6.5862  Sterimol/L: 11.7448 
 
 Surface and Volume Properties
  Accessible surface: 442.506  Positive charged surface: 203.767  Negative charged surface: 238.74  Volume: 224.625
  Hydrophobic surface: 278.506  Hydrophilic surface: 164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01892333
IBS-ZINC04769972