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PUBCHEM-ZINC06202900

 MMsINC code: MMs03610500
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(C)c(NC(=O)C(NC(OC(C)(C)C)=O)COCc2ccccc2)cc1
InChI:   InChI=1/C22H27ClN2O4/c1-15-12-17(23)10-11-18(15)24-20(26)19(25-21(27)29-22(2,3)4)14-28-13-16-8-6-5-7-9-16/h5-12,19H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -5.62329  SlogP: 4.96342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556417  Sterimol/B1: 2.62276  Sterimol/B2: 2.94192  Sterimol/B3: 4.12379
  Sterimol/B4: 11.0971  Sterimol/L: 19.4208 
 
 Surface and Volume Properties
  Accessible surface: 720.393  Positive charged surface: 423.362  Negative charged surface: 297.03  Volume: 401.25
  Hydrophobic surface: 605.112  Hydrophilic surface: 115.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.