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CHEMDIV-ZINC03657254

 MMsINC code: MMs00915240
Type: Neutral
Formula: C22H25FN2O4
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCCOC
InChI:   InChI=1/C22H25FN2O4/c1-28-13-11-24-21(26)19-17-5-3-4-6-18(17)22(27)25(12-14-29-2)20(19)15-7-9-16(23)10-8-15/h3-10,19-20H,11-14H2,1-2H3,(H,24,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.45 g/mol  logS: -4.00418  SlogP: 2.6109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1717  Sterimol/B1: 4.67204  Sterimol/B2: 4.78776  Sterimol/B3: 5.05222
  Sterimol/B4: 5.276  Sterimol/L: 16.3144 
 
 Surface and Volume Properties
  Accessible surface: 636.645  Positive charged surface: 476.306  Negative charged surface: 160.339  Volume: 380.5
  Hydrophobic surface: 581.322  Hydrophilic surface: 55.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.