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PUBCHEM-ZINC00292459

 MMsINC code: MMs02651025
Type: Neutral
Formula: C9H11BrN2O4
SMILES:   BrC1=CN(CCC(OCC)=O)C(=O)NC1=O
InChI:   InChI=1/C9H11BrN2O4/c1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15/h5H,2-4H2,1H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=-3.54399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.101 g/mol  logS: -2.08344  SlogP: 0.8366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593062  Sterimol/B1: 2.16839  Sterimol/B2: 4.14436  Sterimol/B3: 4.21115
  Sterimol/B4: 4.83367  Sterimol/L: 15.0749 
 
 Surface and Volume Properties
  Accessible surface: 461.347  Positive charged surface: 243.745  Negative charged surface: 217.602  Volume: 215.125
  Hydrophobic surface: 285.751  Hydrophilic surface: 175.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.