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COMGENEX-ZINC06776828

 MMsINC code: MMs01209093
Type: Neutral
Formula: C22H24F2N2O4
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CC(CCC2)C)C(=O)NCc1occc1
InChI:   InChI=1/C22H24F2N2O4/c1-14-4-2-6-22(11-14)26(21(28)15-8-16(23)10-17(24)9-15)19(13-30-22)20(27)25-12-18-5-3-7-29-18/h3,5,7-10,14,19H,2,4,6,11-13H2,1H3,(H,25,27)/t14-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.44 g/mol  logS: -6.04082  SlogP: 3.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112377  Sterimol/B1: 2.33895  Sterimol/B2: 4.76373  Sterimol/B3: 6.34355
  Sterimol/B4: 6.65657  Sterimol/L: 15.942 
 
 Surface and Volume Properties
  Accessible surface: 616.048  Positive charged surface: 371.972  Negative charged surface: 244.076  Volume: 367
  Hydrophobic surface: 546.459  Hydrophilic surface: 69.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.