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IFLAB-ZINC00945245

 MMsINC code: MMs01981404
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(O)=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C22H21NO6/c1-13-10-20(24)29-19-12-16(8-9-17(13)19)28-14(2)21(25)23-18(22(26)27)11-15-6-4-3-5-7-15/h3-10,12,14,18H,11H2,1-2H3,(H,23,25)(H,26,27)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.47677  SlogP: 2.58827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894979  Sterimol/B1: 2.75235  Sterimol/B2: 5.38141  Sterimol/B3: 5.84791
  Sterimol/B4: 6.02434  Sterimol/L: 16.8867 
 
 Surface and Volume Properties
  Accessible surface: 660.258  Positive charged surface: 364.672  Negative charged surface: 295.586  Volume: 368.375
  Hydrophobic surface: 460.387  Hydrophilic surface: 199.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01981405
IFLAB-ZINC00945245