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PUBCHEM-ZINC02160139

 MMsINC code: MMs02877825
Type: Neutral
Formula: C22H21BrFNO3
SMILES:   Brc1cc(cc(OCC)c1OCc1ccc(F)cc1)CNc1ccc(O)cc1
InChI:   InChI=1/C22H21BrFNO3/c1-2-27-21-12-16(13-25-18-7-9-19(26)10-8-18)11-20(23)22(21)28-14-15-3-5-17(24)6-4-15/h3-12,25-26H,2,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.316 g/mol  logS: -6.16853  SlogP: 6.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364483  Sterimol/B1: 2.42316  Sterimol/B2: 3.41538  Sterimol/B3: 3.8958
  Sterimol/B4: 9.79813  Sterimol/L: 21.2563 
 
 Surface and Volume Properties
  Accessible surface: 693.917  Positive charged surface: 382.119  Negative charged surface: 311.798  Volume: 383.75
  Hydrophobic surface: 590.047  Hydrophilic surface: 103.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.