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PUBCHEM-ZINC06186781

 MMsINC code: MMs03587867
Type: Ionized
Formula: C11H20NO5S-
SMILES:   S(=O)(CCC(N(C(OC(C)(C)C)=O)C)C(=O)[O-])C
InChI:   InChI=1/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/p-1/t8-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.349 g/mol  logS: -1.43428  SlogP: -0.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146584  Sterimol/B1: 2.28416  Sterimol/B2: 4.93216  Sterimol/B3: 5.15172
  Sterimol/B4: 5.77462  Sterimol/L: 13.2166 
 
 Surface and Volume Properties
  Accessible surface: 503.774  Positive charged surface: 325.836  Negative charged surface: 177.938  Volume: 261.875
  Hydrophobic surface: 332.488  Hydrophilic surface: 171.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03587866
PUBCHEM-ZINC06186781