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CHEMBLOCK-ZINC03623489

 MMsINC code: MMs00538483
Type: Neutral
Formula: C21H25NO6
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccccc1OC
InChI:   InChI=1/C21H25NO6/c1-3-12-27-16-10-8-15(9-11-16)17(13-21(24)25)22-20(23)14-28-19-7-5-4-6-18(19)26-2/h4-11,17H,3,12-14H2,1-2H3,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -3.88323  SlogP: 3.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354914  Sterimol/B1: 2.71375  Sterimol/B2: 3.3121  Sterimol/B3: 4.0636
  Sterimol/B4: 9.87419  Sterimol/L: 20.5179 
 
 Surface and Volume Properties
  Accessible surface: 710.029  Positive charged surface: 481.437  Negative charged surface: 228.592  Volume: 370.25
  Hydrophobic surface: 546.021  Hydrophilic surface: 164.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00538484
CHEMBLOCK-ZINC03623489