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NCID-ZINC01603535

 MMsINC code: MMs02256193
Type: Neutral
Formula: C11H17O5PS
SMILES:   S(=O)(=O)(CCOP(OCC)(=O)c1ccccc1)C
InChI:   InChI=1/C11H17O5PS/c1-3-15-17(12,11-7-5-4-6-8-11)16-9-10-18(2,13)14/h4-8H,3,9-10H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=25.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.292 g/mol  logS: -1.87362  SlogP: 0.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612614  Sterimol/B1: 2.27942  Sterimol/B2: 2.52636  Sterimol/B3: 4.77569
  Sterimol/B4: 9.13509  Sterimol/L: 15.2231 
 
 Surface and Volume Properties
  Accessible surface: 526.979  Positive charged surface: 290.983  Negative charged surface: 235.996  Volume: 256.75
  Hydrophobic surface: 402.775  Hydrophilic surface: 124.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.