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CHEMDIV-ZINC03626135

 MMsINC code: MMs00911963
Type: Neutral
Formula: C22H26N2O6
SMILES:   O1c2cc(ccc2OC1)C(=O)NC(C(=O)NCCCOCC)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O6/c1-3-28-12-4-11-23-22(26)20(15-5-8-17(27-2)9-6-15)24-21(25)16-7-10-18-19(13-16)30-14-29-18/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,26)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -4.14858  SlogP: 2.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523636  Sterimol/B1: 3.59965  Sterimol/B2: 3.81262  Sterimol/B3: 4.29759
  Sterimol/B4: 9.73693  Sterimol/L: 22.591 
 
 Surface and Volume Properties
  Accessible surface: 746.656  Positive charged surface: 533.91  Negative charged surface: 212.746  Volume: 394.25
  Hydrophobic surface: 587.013  Hydrophilic surface: 159.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.