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PUBCHEM-ZINC02528509

 MMsINC code: MMs02893913
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCNCC(O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccc(O)cc1OC
InChI:   InChI=1/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.823 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: 0.0496465  Sterimol/B1: 2.31429  Sterimol/B2: 4.2005  Sterimol/B3: 6.57706
  Sterimol/B4: 7.3035  Sterimol/L: 21.0413 
 
 Surface and Volume Properties
  Accessible surface: 755.198  Positive charged surface: 509.188  Negative charged surface: 235.337  Volume: 405.75
  Hydrophobic surface: 622.699  Hydrophilic surface: 132.499
 
 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


MMs02893914
PUBCHEM-ZINC02528509