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ENAMINE-ZINC03453664

 MMsINC code: MMs01452413
Type: Neutral
Formula: C12H9BrO6
SMILES:   Brc1oc(cc1)C(OCc1oc(cc1)C(OC)=O)=O
InChI:   InChI=1/C12H9BrO6/c1-16-11(14)8-3-2-7(18-8)6-17-12(15)9-4-5-10(13)19-9/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=41.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.102 g/mol  logS: -4.97395  SlogP: 3.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722037  Sterimol/B1: 2.64216  Sterimol/B2: 3.38311  Sterimol/B3: 5.14823
  Sterimol/B4: 6.07937  Sterimol/L: 16.0206 
 
 Surface and Volume Properties
  Accessible surface: 534.849  Positive charged surface: 265.879  Negative charged surface: 268.97  Volume: 245.25
  Hydrophobic surface: 416.197  Hydrophilic surface: 118.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.