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PUBCHEM-ZINC02940365

 MMsINC code: MMs02963449
Type: Neutral
Formula: C18H20BrF2NO3
SMILES:   Brc1cc(F)c(OCC(O)CN(Cc2ccccc2)CCO)c(F)c1
InChI:   InChI=1/C18H20BrF2NO3/c19-14-8-16(20)18(17(21)9-14)25-12-15(24)11-22(6-7-23)10-13-4-2-1-3-5-13/h1-5,8-9,15,23-24H,6-7,10-12H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.262 g/mol  logS: -4.37632  SlogP: 3.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357521  Sterimol/B1: 2.6384  Sterimol/B2: 3.53563  Sterimol/B3: 3.92773
  Sterimol/B4: 5.61158  Sterimol/L: 20.0201 
 
 Surface and Volume Properties
  Accessible surface: 626.108  Positive charged surface: 339.349  Negative charged surface: 286.759  Volume: 342.125
  Hydrophobic surface: 542.412  Hydrophilic surface: 83.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02963450
PUBCHEM-ZINC02940365