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KEYORGANICS-ZINC04013967

 MMsINC code: MMs02116122
Type: Neutral
Formula: C12H21NO6S
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)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.367 g/mol  logS: -2.54466  SlogP: 1.2606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708273  Sterimol/B1: 2.52143  Sterimol/B2: 2.96394  Sterimol/B3: 3.86498
  Sterimol/B4: 11.895  Sterimol/L: 13.8382 
 
 Surface and Volume Properties
  Accessible surface: 588.096  Positive charged surface: 396.149  Negative charged surface: 191.947  Volume: 281.25
  Hydrophobic surface: 320.617  Hydrophilic surface: 267.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02116123
KEYORGANICS-ZINC04013967