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KEYORGANICS-ZINC02389094

 MMsINC code: MMs02110135
Type: Neutral
Formula: C12H17NO4S
SMILES:   s1cccc1C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-8(7-10(14)15)9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=12.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.27389  SlogP: 2.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12216  Sterimol/B1: 3.17679  Sterimol/B2: 3.98139  Sterimol/B3: 4.03663
  Sterimol/B4: 7.68116  Sterimol/L: 11.8542 
 
 Surface and Volume Properties
  Accessible surface: 498.455  Positive charged surface: 292.974  Negative charged surface: 205.481  Volume: 251.375
  Hydrophobic surface: 324.901  Hydrophilic surface: 173.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02110136
KEYORGANICS-ZINC02389094