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ENAMINE-ZINC03565022

 MMsINC code: MMs01510955
Type: Neutral
Formula: C17H19NO5
SMILES:   o1nc(C)c(C(OC(C(=O)c2ccc(OCC)cc2)C)=O)c1C
InChI:   InChI=1/C17H19NO5/c1-5-21-14-8-6-13(7-9-14)16(19)12(4)22-17(20)15-10(2)18-23-11(15)3/h6-9,12H,5H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.84379  SlogP: 3.11834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652069  Sterimol/B1: 2.49893  Sterimol/B2: 4.18427  Sterimol/B3: 5.108
  Sterimol/B4: 5.38184  Sterimol/L: 18.0711 
 
 Surface and Volume Properties
  Accessible surface: 593.519  Positive charged surface: 327.619  Negative charged surface: 265.9  Volume: 305.5
  Hydrophobic surface: 459.524  Hydrophilic surface: 133.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.