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KEYORGANICS-ZINC04040729

 MMsINC code: MMs02118123
Type: Neutral
Formula: C15H21NO5S
SMILES:   S(=O)(=O)(CC(=O)N1CC(OC(C1)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C15H21NO5S/c1-11-8-16(9-12(2)21-11)15(17)10-22(18,19)14-6-4-13(20-3)5-7-14/h4-7,11-12H,8-10H2,1-3H3/t11-,12+

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Potential Energy
Epot(MMFF94)=66.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -2.58843  SlogP: 1.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614514  Sterimol/B1: 2.8297  Sterimol/B2: 4.26229  Sterimol/B3: 4.51726
  Sterimol/B4: 5.82387  Sterimol/L: 17.5672 
 
 Surface and Volume Properties
  Accessible surface: 569.975  Positive charged surface: 385.078  Negative charged surface: 184.898  Volume: 297.875
  Hydrophobic surface: 425.837  Hydrophilic surface: 144.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.