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KEYORGANICS-ZINC03467589

 MMsINC code: MMs02113806
Type: Neutral
Formula: C9H10O5S
SMILES:   s1ccc(OCC(OC)=O)c1C(OC)=O
InChI:   InChI=1/C9H10O5S/c1-12-7(10)5-14-6-3-4-15-8(6)9(11)13-2/h3-4H,5H2,1-2H3

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Potential Energy
Epot(MMFF94)=42.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.24 g/mol  logS: -2.03183  SlogP: 1.0865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182952  Sterimol/B1: 2.37609  Sterimol/B2: 2.37694  Sterimol/B3: 2.88922
  Sterimol/B4: 7.03589  Sterimol/L: 14.2146 
 
 Surface and Volume Properties
  Accessible surface: 440.868  Positive charged surface: 291.527  Negative charged surface: 149.341  Volume: 196.625
  Hydrophobic surface: 353.134  Hydrophilic surface: 87.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.