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PUBCHEM-ZINC02386812

 MMsINC code: MMs02886559
Type: Neutral
Formula: C11H21NO4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)CC(O)=O)C
InChI:   InChI=1/C11H21NO4S/c1-11(2,3)16-10(15)12-8(5-6-17-4)7-9(13)14/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.358 g/mol  logS: -1.89297  SlogP: 2.1075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116117  Sterimol/B1: 2.15066  Sterimol/B2: 4.55494  Sterimol/B3: 6.21592
  Sterimol/B4: 7.08036  Sterimol/L: 12.0332 
 
 Surface and Volume Properties
  Accessible surface: 503.609  Positive charged surface: 329.919  Negative charged surface: 173.691  Volume: 254.75
  Hydrophobic surface: 298.78  Hydrophilic surface: 204.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02886560
PUBCHEM-ZINC02386812