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COMGENEX-ZINC06776825

 MMsINC code: MMs01209090
Type: Neutral
Formula: C20H26F2N2O4
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CC(CCC2)C)C(=O)NCCOC
InChI:   InChI=1/C20H26F2N2O4/c1-13-4-3-5-20(11-13)24(17(12-28-20)18(25)23-6-7-27-2)19(26)14-8-15(21)10-16(22)9-14/h8-10,13,17H,3-7,11-12H2,1-2H3,(H,23,25)/t13-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.434 g/mol  logS: -4.66399  SlogP: 2.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103807  Sterimol/B1: 2.47485  Sterimol/B2: 4.93601  Sterimol/B3: 5.98607
  Sterimol/B4: 6.54311  Sterimol/L: 16.0089 
 
 Surface and Volume Properties
  Accessible surface: 598.471  Positive charged surface: 429.162  Negative charged surface: 169.308  Volume: 352
  Hydrophobic surface: 532.092  Hydrophilic surface: 66.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.