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ACROSORGANICS-ZINC02539208

 MMsINC code: MMs00014010
Type: Neutral
Formula: C12H17NO4S
SMILES:   s1cccc1CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=33.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.45344  SlogP: 2.26847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111173  Sterimol/B1: 2.14156  Sterimol/B2: 4.26967  Sterimol/B3: 4.88538
  Sterimol/B4: 7.20144  Sterimol/L: 12.3142 
 
 Surface and Volume Properties
  Accessible surface: 503.752  Positive charged surface: 292.55  Negative charged surface: 211.203  Volume: 248
  Hydrophobic surface: 334.229  Hydrophilic surface: 169.523
 
 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


MMs00014011
ACROSORGANICS-ZINC02539208