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COMGENEX-ZINC06801766

 MMsINC code: MMs01211144
Type: Neutral
Formula: C21H28F2N2O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H28F2N2O3/c1-4-14(3)24-19(26)18-12-28-21(9-7-13(2)8-10-21)25(18)20(27)16-6-5-15(22)11-17(16)23/h5-6,11,13-14,18H,4,7-10,12H2,1-3H3,(H,24,26)/t13-,14-,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.462 g/mol  logS: -5.37754  SlogP: 3.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13572  Sterimol/B1: 3.82793  Sterimol/B2: 4.23492  Sterimol/B3: 4.44995
  Sterimol/B4: 7.37555  Sterimol/L: 15.7981 
 
 Surface and Volume Properties
  Accessible surface: 625.69  Positive charged surface: 408.047  Negative charged surface: 217.643  Volume: 373.75
  Hydrophobic surface: 526.66  Hydrophilic surface: 99.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.