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BACHEM-ZINC02569773

 MMsINC code: MMs00484385
Type: Neutral
Formula: C10H17BrN2O5
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)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=36.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.159 g/mol  logS: -2.0835  SlogP: 0.4754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785003  Sterimol/B1: 3.37522  Sterimol/B2: 3.51426  Sterimol/B3: 5.21537
  Sterimol/B4: 6.00998  Sterimol/L: 14.6733 
 
 Surface and Volume Properties
  Accessible surface: 532.807  Positive charged surface: 304.779  Negative charged surface: 228.028  Volume: 258
  Hydrophobic surface: 221.333  Hydrophilic surface: 311.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00484386
BACHEM-ZINC02569773