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PUBCHEM-ZINC03646940

 MMsINC code: MMs03033109
Type: Neutral
Formula: C7H9BrN2O4
SMILES:   BrC1=CN(COCCO)C(=O)NC1=O
InChI:   InChI=1/C7H9BrN2O4/c8-5-3-10(4-14-2-1-11)7(13)9-6(5)12/h3,11H,1-2,4H2,(H,9,12,13)

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Potential Energy
Epot(MMFF94)=8.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.063 g/mol  logS: -1.11174  SlogP: -0.1502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212986  Sterimol/B1: 3.54909  Sterimol/B2: 3.80923  Sterimol/B3: 3.86603
  Sterimol/B4: 5.03815  Sterimol/L: 11.2261 
 
 Surface and Volume Properties
  Accessible surface: 410.651  Positive charged surface: 227.169  Negative charged surface: 183.482  Volume: 186.625
  Hydrophobic surface: 224.673  Hydrophilic surface: 185.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.