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ENAMINE-ZINC03241259

 MMsINC code: MMs01324918
Type: Neutral
Formula: C13H17NO4S
SMILES:   s1cccc1C(OCC(=O)N1CC(OC(C1)C)C)=O
InChI:   InChI=1/C13H17NO4S/c1-9-6-14(7-10(2)18-9)12(15)8-17-13(16)11-4-3-5-19-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10+

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Potential Energy
Epot(MMFF94)=61.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.58576  SlogP: 1.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286274  Sterimol/B1: 2.51351  Sterimol/B2: 2.66739  Sterimol/B3: 3.36064
  Sterimol/B4: 6.89238  Sterimol/L: 16.4189 
 
 Surface and Volume Properties
  Accessible surface: 527.669  Positive charged surface: 314.282  Negative charged surface: 213.387  Volume: 260.125
  Hydrophobic surface: 398.288  Hydrophilic surface: 129.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.