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ENAMINE-ZINC03511973

 MMsINC code: MMs01483536
Type: Neutral
Formula: C15H21NO5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)CCC
InChI:   InChI=1/C15H21NO5S/c1-5-7-12(18)21-8-11(17)16-14-13(15(19)20-6-2)9(3)10(4)22-14/h5-8H2,1-4H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=61.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.8673  SlogP: 2.82344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257396  Sterimol/B1: 2.84943  Sterimol/B2: 3.88917  Sterimol/B3: 5.82576
  Sterimol/B4: 6.73707  Sterimol/L: 17.7508 
 
 Surface and Volume Properties
  Accessible surface: 615.452  Positive charged surface: 396.554  Negative charged surface: 218.898  Volume: 306.75
  Hydrophobic surface: 462.209  Hydrophilic surface: 153.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.