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PUBCHEM-ZINC02386812

 MMsINC code: MMs02886560
Type: Ionized
Formula: C11H20NO4S-
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)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.04339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.35 g/mol  logS: -2.15342  SlogP: 0.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126227  Sterimol/B1: 2.27749  Sterimol/B2: 4.92127  Sterimol/B3: 6.04539
  Sterimol/B4: 6.16294  Sterimol/L: 12.2662 
 
 Surface and Volume Properties
  Accessible surface: 508.383  Positive charged surface: 308.026  Negative charged surface: 200.357  Volume: 253.75
  Hydrophobic surface: 302.337  Hydrophilic surface: 206.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02886559
PUBCHEM-ZINC02386812