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ENAMINE-ZINC07064412

 MMsINC code: MMs01722375
Type: Neutral
Formula: C24H24F3NO2
SMILES:   Fc1ccc(cc1)C(OCC(O)CNC(C)c1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C24H24F3NO2/c1-16(17-2-8-20(25)9-3-17)28-14-23(29)15-30-24(18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13,16,23-24,28-29H,14-15H2,1H3/t16-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.455 g/mol  logS: -5.81343  SlogP: 5.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905632  Sterimol/B1: 2.11973  Sterimol/B2: 3.74495  Sterimol/B3: 6.09827
  Sterimol/B4: 8.12675  Sterimol/L: 18.6288 
 
 Surface and Volume Properties
  Accessible surface: 711.659  Positive charged surface: 394.417  Negative charged surface: 317.242  Volume: 389.25
  Hydrophobic surface: 648.502  Hydrophilic surface: 63.157
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01722376
ENAMINE-ZINC07064412