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NCID-ZINC04990520

 MMsINC code: MMs02424619
Type: Neutral
Formula: C20H29BrO9S
SMILES:   BrC1CCCCC1SC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C20H29BrO9S/c1-10(22)26-9-15-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(30-15)31-16-8-6-5-7-14(16)21/h14-20H,5-9H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=99.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.413 g/mol  logS: -4.4662  SlogP: 2.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257389  Sterimol/B1: 2.24609  Sterimol/B2: 4.87292  Sterimol/B3: 6.29541
  Sterimol/B4: 10.2748  Sterimol/L: 15.4976 
 
 Surface and Volume Properties
  Accessible surface: 708.658  Positive charged surface: 418.979  Negative charged surface: 289.679  Volume: 426.75
  Hydrophobic surface: 511.871  Hydrophilic surface: 196.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.