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ACROSORGANICS-ZINC02539208

 MMsINC code: MMs00014011
Type: Ionized
Formula: C12H16NO4S-
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)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.71389  SlogP: 0.93377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148803  Sterimol/B1: 3.51926  Sterimol/B2: 3.97219  Sterimol/B3: 4.06405
  Sterimol/B4: 7.0105  Sterimol/L: 11.6242 
 
 Surface and Volume Properties
  Accessible surface: 477.703  Positive charged surface: 274.674  Negative charged surface: 203.028  Volume: 250.5
  Hydrophobic surface: 318.465  Hydrophilic surface: 159.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00014010
ACROSORGANICS-ZINC02539208