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AURORAFEINCHEMIE-ZINC02406461

 MMsINC code: MMs00453131
Type: Ionized
Formula: C7H7Br2N2O5-
SMILES:   BrC1(Br)C(O)N(CCC(=O)[O-])C(=O)NC1=O
InChI:   InChI=1/C7H8Br2N2O5/c8-7(9)4(14)10-6(16)11(5(7)15)2-1-3(12)13/h5,15H,1-2H2,(H,12,13)(H,10,14,16)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-14.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.95 g/mol  logS: -2.09391  SlogP: -1.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153365  Sterimol/B1: 2.65348  Sterimol/B2: 4.46547  Sterimol/B3: 4.50843
  Sterimol/B4: 5.05371  Sterimol/L: 12.2514 
 
 Surface and Volume Properties
  Accessible surface: 424.219  Positive charged surface: 137.645  Negative charged surface: 286.575  Volume: 213.625
  Hydrophobic surface: 57.7816  Hydrophilic surface: 366.4374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs00453130
AURORAFEINCHEMIE-ZINC02406461