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IBS-ZINC02317075

 MMsINC code: MMs01830879
Type: Neutral
Formula: C13H17BrN2O6
SMILES:   BrC1=CN(CCC(OCC)=O)C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C13H17BrN2O6/c1-3-21-10(17)5-6-15-7-9(14)12(19)16(13(15)20)8-11(18)22-4-2/h7H,3-6,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=10.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.191 g/mol  logS: -2.71283  SlogP: 1.1121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041912  Sterimol/B1: 2.7384  Sterimol/B2: 3.07352  Sterimol/B3: 4.11631
  Sterimol/B4: 8.62189  Sterimol/L: 18.5563 
 
 Surface and Volume Properties
  Accessible surface: 605.605  Positive charged surface: 357.462  Negative charged surface: 248.143  Volume: 298.625
  Hydrophobic surface: 423.576  Hydrophilic surface: 182.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.