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CHEMDIV-ZINC04920667

 MMsINC code: MMs00967632
Type: Neutral
Formula: C20H19ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C20H19ClN2O5/c1-27-13-4-6-17(28-2)11(7-13)10-22-18(24)9-15-14-8-12(21)3-5-16(14)23-19(15)20(25)26/h3-8,23H,9-10H2,1-2H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.834 g/mol  logS: -4.60765  SlogP: 3.66197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028099  Sterimol/B1: 2.91416  Sterimol/B2: 3.45655  Sterimol/B3: 4.65911
  Sterimol/B4: 8.10079  Sterimol/L: 17.9758 
 
 Surface and Volume Properties
  Accessible surface: 675.37  Positive charged surface: 424.187  Negative charged surface: 247.164  Volume: 356.375
  Hydrophobic surface: 511.852  Hydrophilic surface: 163.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00967633
CHEMDIV-ZINC04920667