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BACHEM-ZINC02569773

 MMsINC code: MMs00484386
Type: Ionized
Formula: C10H16BrN2O5-
SMILES:   BrCC(=O)NCC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C10H17BrN2O5/c1-10(2,3)18-9(17)13-6(8(15)16)5-12-7(14)4-11/h6H,4-5H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=10.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.151 g/mol  logS: -2.34395  SlogP: -0.8593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119573  Sterimol/B1: 2.04824  Sterimol/B2: 4.78638  Sterimol/B3: 5.6897
  Sterimol/B4: 5.8981  Sterimol/L: 12.2657 
 
 Surface and Volume Properties
  Accessible surface: 491.378  Positive charged surface: 271.177  Negative charged surface: 220.201  Volume: 256
  Hydrophobic surface: 223.017  Hydrophilic surface: 268.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs00484385
BACHEM-ZINC02569773