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ENAMINE-ZINC03380743

 MMsINC code: MMs01406748
Type: Tautomer
Formula: C23H24FNO3
SMILES:   Fc1ccccc1OCCNCC(O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H24FNO3/c24-22-8-4-5-9-23(22)27-15-14-25-16-20(26)17-28-21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-13,20,25-26H,14-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.447 g/mol  logS: -5.56574  SlogP: 3.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221177  Sterimol/B1: 2.97397  Sterimol/B2: 4.10227  Sterimol/B3: 4.4092
  Sterimol/B4: 4.54464  Sterimol/L: 24.3154 
 
 Surface and Volume Properties
  Accessible surface: 716.526  Positive charged surface: 417.562  Negative charged surface: 287.893  Volume: 373.375
  Hydrophobic surface: 651.974  Hydrophilic surface: 64.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01406747
ENAMINE-ZINC03380743