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CHEMDIV-ZINC00214743

 MMsINC code: MMs00841442
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1c(NC(=O)CCC(O)=O)c(cc1CCC)C(OC)=O
InChI:   InChI=1/C13H17NO5S/c1-3-4-8-7-9(13(18)19-2)12(20-8)14-10(15)5-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=25.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.72377  SlogP: 2.29047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280256  Sterimol/B1: 2.36158  Sterimol/B2: 2.45198  Sterimol/B3: 3.22879
  Sterimol/B4: 9.79725  Sterimol/L: 16.6687 
 
 Surface and Volume Properties
  Accessible surface: 550.574  Positive charged surface: 383.168  Negative charged surface: 167.407  Volume: 269.625
  Hydrophobic surface: 362.027  Hydrophilic surface: 188.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00841443
CHEMDIV-ZINC00214743