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PUBCHEM-ZINC02052450

 MMsINC code: MMs02866746
Type: Neutral
Formula: C9H11BrN2O5
SMILES:   BrC1=CN(COCCOC(=O)C)C(=O)NC1=O
InChI:   InChI=1/C9H11BrN2O5/c1-6(13)17-3-2-16-5-12-4-7(10)8(14)11-9(12)15/h4H,2-3,5H2,1H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=6.57857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.1 g/mol  logS: -1.72981  SlogP: 0.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140919  Sterimol/B1: 2.47578  Sterimol/B2: 4.07825  Sterimol/B3: 4.76318
  Sterimol/B4: 5.86878  Sterimol/L: 13.2717 
 
 Surface and Volume Properties
  Accessible surface: 478.305  Positive charged surface: 255.542  Negative charged surface: 222.763  Volume: 226.5
  Hydrophobic surface: 301.359  Hydrophilic surface: 176.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.