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CHEMDIV-ZINC06794440

 MMsINC code: MMs01024774
Type: Neutral
Formula: C22H24ClFN2O3
SMILES:   Clc1cc(F)ccc1Cn1c2c(ccc(OC)c2)c(CNC(CC)C)c1C(O)=O
InChI:   InChI=1/C22H24ClFN2O3/c1-4-13(2)25-11-18-17-8-7-16(29-3)10-20(17)26(21(18)22(27)28)12-14-5-6-15(24)9-19(14)23/h5-10,13,25H,4,11-12H2,1-3H3,(H,27,28)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.896 g/mol  logS: -5.13535  SlogP: 5.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743517  Sterimol/B1: 3.53587  Sterimol/B2: 3.85294  Sterimol/B3: 6.31228
  Sterimol/B4: 7.08679  Sterimol/L: 15.9838 
 
 Surface and Volume Properties
  Accessible surface: 654.226  Positive charged surface: 401.033  Negative charged surface: 248.201  Volume: 386.875
  Hydrophobic surface: 519.521  Hydrophilic surface: 134.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.