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PUBCHEM-ZINC05853129

 MMsINC code: MMs03418028
Type: Neutral
Formula: C11H20O5S
SMILES:   S(O)(=O)(=O)C(CCCCCCCC(O)=O)C=C
InChI:   InChI=1/C11H20O5S/c1-2-10(17(14,15)16)8-6-4-3-5-7-9-11(12)13/h2,10H,1,3-9H2,(H,12,13)(H,14,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=15.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.342 g/mol  logS: -2.13605  SlogP: 1.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390399  Sterimol/B1: 2.13678  Sterimol/B2: 2.52371  Sterimol/B3: 4.29467
  Sterimol/B4: 5.65529  Sterimol/L: 17.5792 
 
 Surface and Volume Properties
  Accessible surface: 520.035  Positive charged surface: 332.728  Negative charged surface: 187.308  Volume: 244.25
  Hydrophobic surface: 274.22  Hydrophilic surface: 245.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03418029
PUBCHEM-ZINC05853129