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KEYORGANICS-ZINC04014025

 MMsINC code: MMs02116134
Type: Neutral
Formula: C16H29NO6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CC(OC(C)(C)C)=O
InChI:   InChI=1/C16H29NO6S/c1-8-21-13(19)11(17-14(20)23-16(5,6)7)9-24-10-12(18)22-15(2,3)4/h11H,8-10H2,1-7H3,(H,17,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.475 g/mol  logS: -3.93862  SlogP: 2.5177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505939  Sterimol/B1: 2.21849  Sterimol/B2: 2.99794  Sterimol/B3: 3.87426
  Sterimol/B4: 12.0816  Sterimol/L: 17.3262 
 
 Surface and Volume Properties
  Accessible surface: 692.082  Positive charged surface: 483.455  Negative charged surface: 208.627  Volume: 351.625
  Hydrophobic surface: 453.735  Hydrophilic surface: 238.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.