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IBS-ZINC04025831

 MMsINC code: MMs01874795
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(cc(CC)c(OCC(=O)NC(C(O)=O)c3ccccc3)c2)C(=CC1=O)C
InChI:   InChI=1/C22H21NO6/c1-3-14-10-16-13(2)9-20(25)29-18(16)11-17(14)28-12-19(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.76378  SlogP: 2.98767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368089  Sterimol/B1: 2.53269  Sterimol/B2: 3.63031  Sterimol/B3: 3.97162
  Sterimol/B4: 9.69752  Sterimol/L: 18.8987 
 
 Surface and Volume Properties
  Accessible surface: 679.602  Positive charged surface: 390.535  Negative charged surface: 289.067  Volume: 364.125
  Hydrophobic surface: 471.353  Hydrophilic surface: 208.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01874796
IBS-ZINC04025831