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CHEMDIV-ZINC06732819

 MMsINC code: MMs01004322
Type: Neutral
Formula: C22H25FN2O4
SMILES:   Fc1ccccc1NCC(O)COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H25FN2O4/c1-4-28-22(27)21-14(2)25(3)20-10-9-16(11-17(20)21)29-13-15(26)12-24-19-8-6-5-7-18(19)23/h5-11,15,24,26H,4,12-13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.45 g/mol  logS: -4.32474  SlogP: 4.01352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206519  Sterimol/B1: 2.12443  Sterimol/B2: 2.43737  Sterimol/B3: 4.89027
  Sterimol/B4: 9.89834  Sterimol/L: 20.3232 
 
 Surface and Volume Properties
  Accessible surface: 723.931  Positive charged surface: 457.572  Negative charged surface: 261.677  Volume: 384
  Hydrophobic surface: 598.276  Hydrophilic surface: 125.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.