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COMGENEX-ZINC06770290

 MMsINC code: MMs01203460
Type: Neutral
Formula: C21H26F2N2O4
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CC(CCC2)C)C(=O)N1CCOCC1
InChI:   InChI=1/C21H26F2N2O4/c1-14-3-2-4-21(12-14)25(19(26)15-9-16(22)11-17(23)10-15)18(13-29-21)20(27)24-5-7-28-8-6-24/h9-11,14,18H,2-8,12-13H2,1H3/t14-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=378.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.445 g/mol  logS: -4.70684  SlogP: 2.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119757  Sterimol/B1: 2.37039  Sterimol/B2: 2.52489  Sterimol/B3: 6.11745
  Sterimol/B4: 8.5904  Sterimol/L: 14.6161 
 
 Surface and Volume Properties
  Accessible surface: 593.488  Positive charged surface: 411.103  Negative charged surface: 182.385  Volume: 358.25
  Hydrophobic surface: 514.02  Hydrophilic surface: 79.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.