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PUBCHEM-ZINC05861429

 MMsINC code: MMs03422069
Type: Neutral
Formula: C12H19BrN2O6
SMILES:   BrC1(C)C(OCC)N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C12H19BrN2O6/c1-3-20-10-12(2,13)9(18)14-11(19)15(10)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7-,8-,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=14.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.196 g/mol  logS: -1.77471  SlogP: -0.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283372  Sterimol/B1: 2.3081  Sterimol/B2: 3.01277  Sterimol/B3: 5.48294
  Sterimol/B4: 7.67656  Sterimol/L: 11.8484 
 
 Surface and Volume Properties
  Accessible surface: 512.318  Positive charged surface: 326.743  Negative charged surface: 185.575  Volume: 285.25
  Hydrophobic surface: 231.542  Hydrophilic surface: 280.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.