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FDA-ZINC03830213

 MMsINC code: MMs01725997
Type: Tautomer
Formula: C20H25ClN2O5
SMILES:   Clc1ccccc1C1C(C(OCC)=O)C(=NC(=C)C1C(OC)=O)COCCN
InChI:   InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-18H,2,4,9-11,22H2,1,3H3/t16-,17+,18+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=122.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.882 g/mol  logS: -3.65601  SlogP: 2.3357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234585  Sterimol/B1: 2.2294  Sterimol/B2: 2.78728  Sterimol/B3: 5.89906
  Sterimol/B4: 11.8285  Sterimol/L: 14.4345 
 
 Surface and Volume Properties
  Accessible surface: 659.972  Positive charged surface: 454.924  Negative charged surface: 205.048  Volume: 374.625
  Hydrophobic surface: 501.972  Hydrophilic surface: 158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01725993
FDA-ZINC03830213