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NCID-ZINC04534295

 MMsINC code: MMs02390213
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)=67.266 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: 0.20151  Sterimol/B1: 3.28767  Sterimol/B2: 3.44805  Sterimol/B3: 3.53908
  Sterimol/B4: 6.36289  Sterimol/L: 12.025 
 
 Surface and Volume Properties
  Accessible surface: 445.675  Positive charged surface: 269.442  Negative charged surface: 176.233  Volume: 216.125
  Hydrophobic surface: 148.21  Hydrophilic surface: 297.465
 
 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.