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CHEMBRIDGE-ZINC04825314

 MMsINC code: MMs00793842
Type: Neutral
Formula: C12H12BrNO4
SMILES:   Brc1cc(C(O)=O)c(NC(=O)C2OCCC2)cc1
InChI:   InChI=1/C12H12BrNO4/c13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=64.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.135 g/mol  logS: -3.34178  SlogP: 2.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501452  Sterimol/B1: 2.55196  Sterimol/B2: 2.91382  Sterimol/B3: 3.15863
  Sterimol/B4: 7.2833  Sterimol/L: 14.6008 
 
 Surface and Volume Properties
  Accessible surface: 481.056  Positive charged surface: 262.3  Negative charged surface: 218.757  Volume: 241.375
  Hydrophobic surface: 350.683  Hydrophilic surface: 130.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00793843
CHEMBRIDGE-ZINC04825314