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PUBCHEM-ZINC06283187

MMsINC code: MMs03659202

Type: Tautomer
Formula: C22H22ClNO6
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(CC(O)C)C(=O)C=1O)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H22ClNO6/c1-12(25)11-24-19(16-9-8-15(29-2)10-17(16)30-3)18(21(27)22(24)28)20(26)13-4-6-14(23)7-5-13/h4-10,12,19,25,27H,11H2,1-3H3/t12-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.872 g/mol  logS: -4.82232  SlogP: 3.4118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.304754  Sterimol/B1: 3.1414  Sterimol/B2: 4.02918  Sterimol/B3: 6.10941
  Sterimol/B4: 8.82765  Sterimol/L: 15.6409 
 
 Surface and Volume Properties
  Accessible surface: 658.853  Positive charged surface: 411.695  Negative charged surface: 247.159  Volume: 389.125
  Hydrophobic surface: 510.532  Hydrophilic surface: 148.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03659201
PUBCHEM-ZINC06283187