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NCID-ZINC01567134

 MMsINC code: MMs02228226
Type: Neutral
Formula: C8H14BrNO6
SMILES:   BrCC(=O)NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C8H14BrNO6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=67.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.105 g/mol  logS: -0.21869  SlogP: -2.7026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232209  Sterimol/B1: 3.31151  Sterimol/B2: 3.33699  Sterimol/B3: 3.50997
  Sterimol/B4: 6.20273  Sterimol/L: 11.8059 
 
 Surface and Volume Properties
  Accessible surface: 448.54  Positive charged surface: 270.49  Negative charged surface: 178.051  Volume: 216
  Hydrophobic surface: 148.662  Hydrophilic surface: 299.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.