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ENAMINE-ZINC04596686

 MMsINC code: MMs01550103
Type: Neutral
Formula: C21H20ClNO5
SMILES:   Clc1ccccc1OCCOC(=O)c1ccc(OCc2c(noc2C)C)cc1
InChI:   InChI=1/C21H20ClNO5/c1-14-18(15(2)28-23-14)13-27-17-9-7-16(8-10-17)21(24)26-12-11-25-20-6-4-3-5-19(20)22/h3-10H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=105.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -5.43703  SlogP: 5.02604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714486  Sterimol/B1: 2.31988  Sterimol/B2: 3.17983  Sterimol/B3: 6.86799
  Sterimol/B4: 7.57499  Sterimol/L: 18.985 
 
 Surface and Volume Properties
  Accessible surface: 700.773  Positive charged surface: 377.483  Negative charged surface: 323.29  Volume: 369.375
  Hydrophobic surface: 628.234  Hydrophilic surface: 72.539
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.