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CHEMBRIDGE-ZINC00475431

 MMsINC code: MMs00628928
Type: Neutral
Formula: C13H17NO4S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C13H17NO4S/c1-7-8(2)19-12(10(7)13(16)17-3)14-11(15)9-5-4-6-18-9/h9H,4-6H2,1-3H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -3.10259  SlogP: 2.26904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468482  Sterimol/B1: 3.27267  Sterimol/B2: 3.3323  Sterimol/B3: 5.38778
  Sterimol/B4: 5.88104  Sterimol/L: 13.9683 
 
 Surface and Volume Properties
  Accessible surface: 518.99  Positive charged surface: 349.299  Negative charged surface: 169.692  Volume: 260.125
  Hydrophobic surface: 437.67  Hydrophilic surface: 81.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.