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COMGENEX-ZINC06777057

 MMsINC code: MMs01209341
Type: Neutral
Formula: C20H27FN2O4
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCOC
InChI:   InChI=1/C20H27FN2O4/c1-14-7-9-20(10-8-14)23(19(25)15-3-5-16(21)6-4-15)17(13-27-20)18(24)22-11-12-26-2/h3-6,14,17H,7-13H2,1-2H3,(H,22,24)/t14-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=368.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.444 g/mol  logS: -4.36901  SlogP: 2.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617749  Sterimol/B1: 2.39451  Sterimol/B2: 3.26729  Sterimol/B3: 4.39104
  Sterimol/B4: 9.42943  Sterimol/L: 16.7336 
 
 Surface and Volume Properties
  Accessible surface: 617.762  Positive charged surface: 450.127  Negative charged surface: 167.635  Volume: 349.5
  Hydrophobic surface: 538.487  Hydrophilic surface: 79.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.