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MAYBRIDGE-ZINC04321884

 MMsINC code: MMs02165319
Type: Neutral
Formula: C22H26N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(O)=O
InChI:   InChI=1/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -3.97441  SlogP: 2.72147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528136  Sterimol/B1: 2.67653  Sterimol/B2: 2.81977  Sterimol/B3: 4.65675
  Sterimol/B4: 8.62293  Sterimol/L: 19.8075 
 
 Surface and Volume Properties
  Accessible surface: 701.132  Positive charged surface: 425.923  Negative charged surface: 275.209  Volume: 394.75
  Hydrophobic surface: 463.521  Hydrophilic surface: 237.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02165320
MAYBRIDGE-ZINC04321884