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CHEMBRIDGE-ZINC00300859

 MMsINC code: MMs00603877
Type: Neutral
Formula: C10H6Br2O4
SMILES:   BrC=1C(Oc2c(cc(O)c(O)c2Br)C=1C)=O
InChI:   InChI=1/C10H6Br2O4/c1-3-4-2-5(13)8(14)7(12)9(4)16-10(15)6(3)11/h2,13-14H,1H3

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Potential Energy
Epot(MMFF94)=77.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.962 g/mol  logS: -4.31352  SlogP: 3.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199523  Sterimol/B1: 2.17349  Sterimol/B2: 2.33322  Sterimol/B3: 2.51115
  Sterimol/B4: 7.0593  Sterimol/L: 12.1498 
 
 Surface and Volume Properties
  Accessible surface: 427.803  Positive charged surface: 161.372  Negative charged surface: 266.431  Volume: 217.625
  Hydrophobic surface: 288.589  Hydrophilic surface: 139.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.