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PUBCHEM-ZINC02075169

 MMsINC code: MMs02869836
Type: Neutral
Formula: C25H27F2NO4
SMILES:   Fc1ccc(OCC(O)CN(Cc2ccccc2)CC(O)COc2ccc(F)cc2)cc1
InChI:   InChI=1/C25H27F2NO4/c26-20-6-10-24(11-7-20)31-17-22(29)15-28(14-19-4-2-1-3-5-19)16-23(30)18-32-25-12-8-21(27)9-13-25/h1-13,22-23,29-30H,14-18H2/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.49 g/mol  logS: -5.13065  SlogP: 3.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617479  Sterimol/B1: 2.36801  Sterimol/B2: 3.67549  Sterimol/B3: 4.52909
  Sterimol/B4: 8.57858  Sterimol/L: 22.2297 
 
 Surface and Volume Properties
  Accessible surface: 743.595  Positive charged surface: 422.388  Negative charged surface: 321.207  Volume: 418.375
  Hydrophobic surface: 654.881  Hydrophilic surface: 88.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02869837
PUBCHEM-ZINC02075169