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PUBCHEM-ZINC06283187

 MMsINC code: MMs03659205
Type: Tautomer
Formula: C22H22ClNO6
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CC(O)C)C(=O)C/1=O)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/h4-10,12,19,25-26H,11H2,1-3H3/b20-18-/t12-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.872 g/mol  logS: -4.82232  SlogP: 3.2552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.348486  Sterimol/B1: 3.02586  Sterimol/B2: 6.13024  Sterimol/B3: 6.72737
  Sterimol/B4: 6.79762  Sterimol/L: 14.6041 
 
 Surface and Volume Properties
  Accessible surface: 615.009  Positive charged surface: 392.868  Negative charged surface: 222.141  Volume: 386
  Hydrophobic surface: 462.657  Hydrophilic surface: 152.352
 
 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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Parent related molecule:


MMs03659201
PUBCHEM-ZINC06283187