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ENAMINE-ZINC06940171

 MMsINC code: MMs01714751
Type: Tautomer
Formula: C23H29F2NO3
SMILES:   Fc1ccc(cc1)C(OCC(O)CN1CCCCC1CCO)c1ccc(F)cc1
InChI:   InChI=1/C23H29F2NO3/c24-19-8-4-17(5-9-19)23(18-6-10-20(25)11-7-18)29-16-22(28)15-26-13-2-1-3-21(26)12-14-27/h4-11,21-23,27-28H,1-3,12-16H2/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.485 g/mol  logS: -4.30767  SlogP: 3.7641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143632  Sterimol/B1: 2.6909  Sterimol/B2: 4.99574  Sterimol/B3: 6.09757
  Sterimol/B4: 6.85333  Sterimol/L: 16.4699 
 
 Surface and Volume Properties
  Accessible surface: 701.761  Positive charged surface: 452.979  Negative charged surface: 248.783  Volume: 391.75
  Hydrophobic surface: 608.578  Hydrophilic surface: 93.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01714750
ENAMINE-ZINC06940171