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IBS-ZINC04870374

 MMsINC code: MMs01903122
Type: Tautomer
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H23ClN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -4.4435  SlogP: 2.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967161  Sterimol/B1: 3.58754  Sterimol/B2: 4.01922  Sterimol/B3: 5.0901
  Sterimol/B4: 7.94818  Sterimol/L: 18.0757 
 
 Surface and Volume Properties
  Accessible surface: 665.273  Positive charged surface: 409.486  Negative charged surface: 255.787  Volume: 386.25
  Hydrophobic surface: 555.219  Hydrophilic surface: 110.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01903121
IBS-ZINC04870374