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ENAMINE-ZINC04871244

 MMsINC code: MMs01561012
Type: Neutral
Formula: C17H21NO7S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)COC(=O)C=1OCCOC=1
InChI:   InChI=1/C17H21NO7S/c1-4-11-10(3)26-15(14(11)17(21)23-5-2)18-13(19)9-25-16(20)12-8-22-6-7-24-12/h8H,4-7,9H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=91.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.421 g/mol  logS: -4.18685  SlogP: 2.16549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334508  Sterimol/B1: 2.21267  Sterimol/B2: 4.41514  Sterimol/B3: 4.72049
  Sterimol/B4: 8.33409  Sterimol/L: 18.6782 
 
 Surface and Volume Properties
  Accessible surface: 662.895  Positive charged surface: 436.482  Negative charged surface: 226.414  Volume: 343.875
  Hydrophobic surface: 486.779  Hydrophilic surface: 176.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.