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CHEMDIV-ZINC04920604

 MMsINC code: MMs00967601
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H19ClN2O4/c1-3-23(13-5-7-14(27-2)8-6-13)18(24)11-16-15-10-12(21)4-9-17(15)22-19(16)20(25)26/h4-10,22H,3,11H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.83445  SlogP: 4.12367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16126  Sterimol/B1: 2.46842  Sterimol/B2: 2.61438  Sterimol/B3: 6.14357
  Sterimol/B4: 9.08875  Sterimol/L: 16.3619 
 
 Surface and Volume Properties
  Accessible surface: 625.531  Positive charged surface: 360.735  Negative charged surface: 261.27  Volume: 350.25
  Hydrophobic surface: 471.61  Hydrophilic surface: 153.921
 
 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


MMs00967602
CHEMDIV-ZINC04920604