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NCID-ZINC04534294

 MMsINC code: MMs02390212
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-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0295 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: 0.114807  Sterimol/B1: 2.92211  Sterimol/B2: 3.31027  Sterimol/B3: 3.59638
  Sterimol/B4: 7.02124  Sterimol/L: 13.1663 
 
 Surface and Volume Properties
  Accessible surface: 461.909  Positive charged surface: 279.736  Negative charged surface: 182.173  Volume: 217.5
  Hydrophobic surface: 149.636  Hydrophilic surface: 312.273
 
 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.