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NCID-ZINC01729226

 MMsINC code: MMs02352345
Type: Neutral
Formula: C10H18O4S
SMILES:   S(CC(C(O)=O)(C)C)CC(C(O)=O)(C)C
InChI:   InChI=1/C10H18O4S/c1-9(2,7(11)12)5-15-6-10(3,4)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=27.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.316 g/mol  logS: -1.14502  SlogP: 1.9412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119705  Sterimol/B1: 2.16671  Sterimol/B2: 2.3742  Sterimol/B3: 4.75996
  Sterimol/B4: 4.87503  Sterimol/L: 14.3526 
 
 Surface and Volume Properties
  Accessible surface: 448.83  Positive charged surface: 293.062  Negative charged surface: 155.768  Volume: 222.25
  Hydrophobic surface: 210.38  Hydrophilic surface: 238.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02352346
NCID-ZINC01729226