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PUBCHEM-ZINC02868531

 MMsINC code: MMs02947585
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1cc(C2NC(=O)N(CC)C(C)=C2C(OC)=O)c(OCc2ccccc2)cc1
InChI:   InChI=1/C22H23ClN2O4/c1-4-25-14(2)19(21(26)28-3)20(24-22(25)27)17-12-16(23)10-11-18(17)29-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -5.29135  SlogP: 4.8141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191196  Sterimol/B1: 2.73173  Sterimol/B2: 3.92599  Sterimol/B3: 5.85065
  Sterimol/B4: 8.59803  Sterimol/L: 15.0211 
 
 Surface and Volume Properties
  Accessible surface: 670.943  Positive charged surface: 399.71  Negative charged surface: 271.233  Volume: 382.25
  Hydrophobic surface: 574.823  Hydrophilic surface: 96.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.