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ENAMINE-ZINC03498008

 MMsINC code: MMs01474996
Type: Neutral
Formula: C20H19ClN2O5
SMILES:   Clc1cc(C(OCC(=O)c2cc(n(c2C)-c2noc(c2)C)C)=O)c(OC)cc1
InChI:   InChI=1/C20H19ClN2O5/c1-11-7-15(13(3)23(11)19-8-12(2)28-22-19)17(24)10-27-20(25)16-9-14(21)5-6-18(16)26-4/h5-9H,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=122.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.834 g/mol  logS: -4.7094  SlogP: 4.09226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104164  Sterimol/B1: 2.3551  Sterimol/B2: 2.71567  Sterimol/B3: 3.19054
  Sterimol/B4: 8.79637  Sterimol/L: 20.3863 
 
 Surface and Volume Properties
  Accessible surface: 676.476  Positive charged surface: 373.943  Negative charged surface: 302.533  Volume: 364.25
  Hydrophobic surface: 579.231  Hydrophilic surface: 97.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.