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PEPTECH-ZINC02385903

 MMsINC code: MMs02616364
Type: Neutral
Formula: C13H19NO4S
SMILES:   s1cccc1CC(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.33536  SlogP: 2.65857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151518  Sterimol/B1: 2.61068  Sterimol/B2: 3.94162  Sterimol/B3: 4.54422
  Sterimol/B4: 8.00242  Sterimol/L: 11.8055 
 
 Surface and Volume Properties
  Accessible surface: 490.436  Positive charged surface: 309.099  Negative charged surface: 181.337  Volume: 268.875
  Hydrophobic surface: 333.972  Hydrophilic surface: 156.464
 
 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


MMs02616365
PEPTECH-ZINC02385903