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PUBCHEM-ZINC06120198

 MMsINC code: MMs03548616
Type: Neutral
Formula: C17H23NO7S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)CCC
InChI:   InChI=1/C17H23NO7S/c1-5-8-12(20)25-9-11(19)18-15-13(16(21)23-6-2)10(4)14(26-15)17(22)24-7-3/h5-9H2,1-4H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=71.5316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.437 g/mol  logS: -4.41577  SlogP: 2.69172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284071  Sterimol/B1: 3.17638  Sterimol/B2: 3.83892  Sterimol/B3: 6.39681
  Sterimol/B4: 9.61257  Sterimol/L: 18.0418 
 
 Surface and Volume Properties
  Accessible surface: 702.11  Positive charged surface: 468.212  Negative charged surface: 233.898  Volume: 352.375
  Hydrophobic surface: 495.403  Hydrophilic surface: 206.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.