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IBS-ZINC05322707

 MMsINC code: MMs01938799
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)cc1OCC(=O)NCc1ncccc1
InChI:   InChI=1/C20H19ClN2O4/c1-2-5-13-8-20(25)27-17-10-18(16(21)9-15(13)17)26-12-19(24)23-11-14-6-3-4-7-22-14/h3-4,6-10H,2,5,11-12H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=92.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.75176  SlogP: 3.7991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025384  Sterimol/B1: 3.36028  Sterimol/B2: 4.09441  Sterimol/B3: 4.17783
  Sterimol/B4: 7.23457  Sterimol/L: 20.7586 
 
 Surface and Volume Properties
  Accessible surface: 667.218  Positive charged surface: 392.719  Negative charged surface: 274.499  Volume: 351.375
  Hydrophobic surface: 505.765  Hydrophilic surface: 161.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.