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PUBCHEM-ZINC06019308

 MMsINC code: MMs03494725
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CC(O)CNCCOc1ccccc1OC)c1c2c3c([nH]c2ccc1O)cccc3
InChI:   InChI=1/C24H26N2O5/c1-29-21-8-4-5-9-22(21)30-13-12-25-14-16(27)15-31-24-20(28)11-10-19-23(24)17-6-2-3-7-18(17)26-19/h2-11,16,25-28H,12-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.66939  SlogP: 3.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035857  Sterimol/B1: 2.52923  Sterimol/B2: 2.96375  Sterimol/B3: 4.9841
  Sterimol/B4: 8.72329  Sterimol/L: 20.3294 
 
 Surface and Volume Properties
  Accessible surface: 737.507  Positive charged surface: 500.231  Negative charged surface: 228.766  Volume: 405.5
  Hydrophobic surface: 612.713  Hydrophilic surface: 124.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03494726
PUBCHEM-ZINC06019308