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PUBCHEM-ZINC02866154

 MMsINC code: MMs02946424
Type: Neutral
Formula: C21H26BrNO4
SMILES:   Brc1cc(cc(OC)c1OCC=C)CNCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H26BrNO4/c1-5-10-27-21-17(22)11-16(13-20(21)26-4)14-23-9-8-15-6-7-18(24-2)19(12-15)25-3/h5-7,11-13,23H,1,8-10,14H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.346 g/mol  logS: -4.74289  SlogP: 4.63837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175127  Sterimol/B1: 2.54575  Sterimol/B2: 3.51193  Sterimol/B3: 3.74009
  Sterimol/B4: 7.42599  Sterimol/L: 22.7964 
 
 Surface and Volume Properties
  Accessible surface: 745.113  Positive charged surface: 514.5  Negative charged surface: 230.613  Volume: 397.5
  Hydrophobic surface: 636.303  Hydrophilic surface: 108.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02946425
PUBCHEM-ZINC02866154