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PUBCHEM-ZINC06647062

 MMsINC code: MMs03834127
Type: Neutral
Formula: C20H24N2O6
SMILES:   O(C)c1cc(ccc1OC)CCNC(CC(=O)Nc1cc(O)ccc1)C(O)=O
InChI:   InChI=1/C20H24N2O6/c1-27-17-7-6-13(10-18(17)28-2)8-9-21-16(20(25)26)12-19(24)22-14-4-3-5-15(23)11-14/h3-7,10-11,16,21,23H,8-9,12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -2.79985  SlogP: 2.02347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517433  Sterimol/B1: 3.34652  Sterimol/B2: 3.95669  Sterimol/B3: 5.6125
  Sterimol/B4: 7.55385  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 693.017  Positive charged surface: 489.456  Negative charged surface: 203.561  Volume: 364.75
  Hydrophobic surface: 497.764  Hydrophilic surface: 195.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.