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CHEMDIV-ZINC04920553

 MMsINC code: MMs00967588
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C21H21ClN2O5/c1-4-24(17-10-13(28-2)6-8-18(17)29-3)19(25)11-15-14-9-12(22)5-7-16(14)23-20(15)21(26)27/h5-10,23H,4,11H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.88483  SlogP: 4.13227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160294  Sterimol/B1: 2.50559  Sterimol/B2: 3.40051  Sterimol/B3: 6.1566
  Sterimol/B4: 8.84556  Sterimol/L: 15.2925 
 
 Surface and Volume Properties
  Accessible surface: 661.022  Positive charged surface: 414.198  Negative charged surface: 243.794  Volume: 376
  Hydrophobic surface: 512.202  Hydrophilic surface: 148.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00967589
CHEMDIV-ZINC04920553