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KEYORGANICS-ZINC04013967

 MMsINC code: MMs02116123
Type: Ionized
Formula: C12H20NO6S-
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CC(=O)[O-]
InChI:   InChI=1/C12H21NO6S/c1-5-18-10(16)8(6-20-7-9(14)15)13-11(17)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.359 g/mol  logS: -2.80511  SlogP: -0.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843764  Sterimol/B1: 2.44867  Sterimol/B2: 3.03034  Sterimol/B3: 4.00962
  Sterimol/B4: 11.4766  Sterimol/L: 13.7212 
 
 Surface and Volume Properties
  Accessible surface: 587.235  Positive charged surface: 360.613  Negative charged surface: 226.622  Volume: 283.75
  Hydrophobic surface: 326.522  Hydrophilic surface: 260.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02116122
KEYORGANICS-ZINC04013967