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ANALYTICONDISCOVERY-ZINC04235763

 MMsINC code: MMs00031541
Type: Neutral
Formula: C22H25N3O6
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChI:   InChI=1/C22H25N3O6/c1-2-23-22(27)31-18-13-29-19-17(12-28-20(18)19)25-21(26)24-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-11,17-20H,2,12-13H2,1H3,(H,23,27)(H2,24,25,26)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.457 g/mol  logS: -4.37046  SlogP: 2.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277832  Sterimol/B1: 2.20393  Sterimol/B2: 3.90898  Sterimol/B3: 4.00168
  Sterimol/B4: 7.17899  Sterimol/L: 24.5928 
 
 Surface and Volume Properties
  Accessible surface: 748.32  Positive charged surface: 517.193  Negative charged surface: 231.127  Volume: 397.625
  Hydrophobic surface: 582.886  Hydrophilic surface: 165.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.