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IBS-ZINC05052011

 MMsINC code: MMs01918831
Type: Tautomer
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(14-7-9-16(23)10-8-14)18(21(27)22(25)28)20(26)15-5-4-6-17(13-15)29-3/h4-10,13,19,27H,11-12H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -4.54516  SlogP: 3.584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207087  Sterimol/B1: 2.87497  Sterimol/B2: 4.05794  Sterimol/B3: 7.86637
  Sterimol/B4: 8.76393  Sterimol/L: 16.8119 
 
 Surface and Volume Properties
  Accessible surface: 683.809  Positive charged surface: 431.593  Negative charged surface: 252.216  Volume: 387.125
  Hydrophobic surface: 566.721  Hydrophilic surface: 117.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01918830
IBS-ZINC05052011