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NCID-ZINC05411671

 MMsINC code: MMs02460316
Type: Neutral
Formula: C11H17BrN2O6
SMILES:   BrC1(C)C(OC)N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H17BrN2O6/c1-11(12)8(17)13-10(18)14(9(11)19-2)7-3-5(16)6(4-15)20-7/h5-7,9,15-16H,3-4H2,1-2H3,(H,13,17,18)/t5-,6-,7-,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=16.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.169 g/mol  logS: -1.4475  SlogP: -0.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241636  Sterimol/B1: 3.04131  Sterimol/B2: 3.33318  Sterimol/B3: 5.42404
  Sterimol/B4: 5.70451  Sterimol/L: 12.197 
 
 Surface and Volume Properties
  Accessible surface: 479.366  Positive charged surface: 316.345  Negative charged surface: 163.021  Volume: 265.625
  Hydrophobic surface: 221.209  Hydrophilic surface: 258.157
 
 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.