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PEPTECH-ZINC02575667

 MMsINC code: MMs02616816
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-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4189 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: 0.147859  Sterimol/B1: 2.5906  Sterimol/B2: 4.17481  Sterimol/B3: 5.2464
  Sterimol/B4: 7.14913  Sterimol/L: 11.759 
 
 Surface and Volume Properties
  Accessible surface: 493.949  Positive charged surface: 315.426  Negative charged surface: 178.523  Volume: 268.625
  Hydrophobic surface: 337.01  Hydrophilic surface: 156.939
 
 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


MMs02616817
PEPTECH-ZINC02575667