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PUBCHEM-ZINC04726010

 MMsINC code: MMs03163609
Type: Tautomer
Formula: C16H24O5S
SMILES:   S(C(CC1CC(=O)C(C(=O)C)=C(O)C1C(OCC)=O)C)CC
InChI:   InChI=1/C16H24O5S/c1-5-21-16(20)14-11(7-9(3)22-6-2)8-12(18)13(10(4)17)15(14)19/h9,11,14,19H,5-8H2,1-4H3/t9-,11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.429 g/mol  logS: -2.89711  SlogP: 2.6875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147785  Sterimol/B1: 2.2302  Sterimol/B2: 3.89822  Sterimol/B3: 4.29763
  Sterimol/B4: 9.82454  Sterimol/L: 14.5915 
 
 Surface and Volume Properties
  Accessible surface: 585.334  Positive charged surface: 389.456  Negative charged surface: 195.877  Volume: 311.625
  Hydrophobic surface: 385.422  Hydrophilic surface: 199.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03163604
PUBCHEM-ZINC04726010