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NCID-ZINC04896893

 MMsINC code: MMs02413931
Type: Neutral
Formula: C13H18O8S
SMILES:   S1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C13H18O8S/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -2.27411  SlogP: 0.4175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278787  Sterimol/B1: 4.27276  Sterimol/B2: 5.23907  Sterimol/B3: 5.28346
  Sterimol/B4: 5.348  Sterimol/L: 14.3478 
 
 Surface and Volume Properties
  Accessible surface: 572.146  Positive charged surface: 352.732  Negative charged surface: 219.414  Volume: 290.625
  Hydrophobic surface: 416.842  Hydrophilic surface: 155.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.