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CHEMBRIDGE-ZINC00087511

 MMsINC code: MMs00587073
Type: Neutral
Formula: C14H17NO6S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C14H17NO6S/c1-7-9(13(17)19-2)12(22-10(7)14(18)20-3)15-11(16)8-5-4-6-21-8/h8H,4-6H2,1-3H3,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.357 g/mol  logS: -3.32385  SlogP: 1.74722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045155  Sterimol/B1: 2.67146  Sterimol/B2: 3.42286  Sterimol/B3: 5.2067
  Sterimol/B4: 7.50465  Sterimol/L: 14.8253 
 
 Surface and Volume Properties
  Accessible surface: 567.578  Positive charged surface: 402.596  Negative charged surface: 164.981  Volume: 285.75
  Hydrophobic surface: 454.598  Hydrophilic surface: 112.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.