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PUBCHEM-ZINC02866152

 MMsINC code: MMs02946422
Type: Neutral
Formula: C21H27BrN2O5
SMILES:   Brc1cc(cc(OCC)c1OCC(=O)N)CNCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H27BrN2O5/c1-4-28-19-11-15(9-16(22)21(19)29-13-20(23)25)12-24-8-7-14-5-6-17(26-2)18(10-14)27-3/h5-6,9-11,24H,4,7-8,12-13H2,1-3H3,(H2,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.36 g/mol  logS: -4.85243  SlogP: 3.32777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192409  Sterimol/B1: 2.45573  Sterimol/B2: 2.99645  Sterimol/B3: 3.36804
  Sterimol/B4: 9.76175  Sterimol/L: 22.5181 
 
 Surface and Volume Properties
  Accessible surface: 773.848  Positive charged surface: 535.267  Negative charged surface: 238.581  Volume: 412.375
  Hydrophobic surface: 591.997  Hydrophilic surface: 181.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02946423
PUBCHEM-ZINC02866152