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IBS-ZINC02094289

 MMsINC code: MMs01783098
Type: Neutral
Formula: C21H18N2O6
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccccc2C(OC)=O)c2c(cccc2)C1=O
InChI:   InChI=1/C21H18N2O6/c1-28-20(26)14-8-4-5-9-15(14)22-18(25)16-10-11-17(24)23(16)19-12-6-2-3-7-13(12)21(27)29-19/h2-9,16,19H,10-11H2,1H3,(H,22,25)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.383 g/mol  logS: -4.44701  SlogP: 2.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100853  Sterimol/B1: 2.0495  Sterimol/B2: 3.52408  Sterimol/B3: 4.45323
  Sterimol/B4: 8.43889  Sterimol/L: 16.2585 
 
 Surface and Volume Properties
  Accessible surface: 632.282  Positive charged surface: 384.601  Negative charged surface: 247.681  Volume: 350.375
  Hydrophobic surface: 497.023  Hydrophilic surface: 135.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.