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CHEMDIV-ZINC04920505

 MMsINC code: MMs00967568
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(C)c2cc(ccc2OC)C)cc1
InChI:   InChI=1/C20H19ClN2O4/c1-11-4-7-17(27-3)16(8-11)23(2)18(24)10-14-13-9-12(21)5-6-15(13)22-19(14)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.98116  SlogP: 4.04199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129958  Sterimol/B1: 2.61371  Sterimol/B2: 3.05641  Sterimol/B3: 5.31116
  Sterimol/B4: 9.53974  Sterimol/L: 14.4608 
 
 Surface and Volume Properties
  Accessible surface: 634.827  Positive charged surface: 383.357  Negative charged surface: 248.012  Volume: 352.5
  Hydrophobic surface: 509.555  Hydrophilic surface: 125.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00967569
CHEMDIV-ZINC04920505