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NCID-ZINC05955148

 MMsINC code: MMs02512986
Type: Neutral
Formula: C22H25NO6
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N1CCOCC1)c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H25NO6/c1-13-21(14-3-4-16(24)18(9-14)25-2)15-10-19-20(28-12-27-19)11-17(15)29-22(13)23-5-7-26-8-6-23/h3-4,9-11,13,21-22,24H,5-8,12H2,1-2H3/t13-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.37876  SlogP: 2.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238856  Sterimol/B1: 2.3959  Sterimol/B2: 5.50547  Sterimol/B3: 6.59816
  Sterimol/B4: 7.80377  Sterimol/L: 14.6122 
 
 Surface and Volume Properties
  Accessible surface: 624.784  Positive charged surface: 486.906  Negative charged surface: 137.878  Volume: 367.875
  Hydrophobic surface: 472.896  Hydrophilic surface: 151.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.