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ENAMINE-ZINC02664162

 MMsINC code: MMs01284167
Type: Neutral
Formula: C20H24FNO2
SMILES:   Fc1ccccc1COCC(O)CNC1CCCc2c1cccc2
InChI:   InChI=1/C20H24FNO2/c21-19-10-4-2-7-16(19)13-24-14-17(23)12-22-20-11-5-8-15-6-1-3-9-18(15)20/h1-4,6-7,9-10,17,20,22-23H,5,8,11-14H2/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.415 g/mol  logS: -4.02922  SlogP: 3.73227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372713  Sterimol/B1: 2.71353  Sterimol/B2: 3.04829  Sterimol/B3: 3.70189
  Sterimol/B4: 7.13213  Sterimol/L: 19.1245 
 
 Surface and Volume Properties
  Accessible surface: 618.632  Positive charged surface: 396.674  Negative charged surface: 221.957  Volume: 330.125
  Hydrophobic surface: 565.639  Hydrophilic surface: 52.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01284168
ENAMINE-ZINC02664162