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IBS-ZINC02102776

 MMsINC code: MMs01785438
Type: Neutral
Formula: C20H16N2O7
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C1C(=O)N(c2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C20H16N2O7/c1-27-12-9-8-11-13(16(12)28-2)19(25)29-15(11)14-17(23)21-20(26)22(18(14)24)10-6-4-3-5-7-10/h3-9,14-15H,1-2H3,(H,21,23,26)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.355 g/mol  logS: -4.40137  SlogP: 1.91  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207763  Sterimol/B1: 3.03679  Sterimol/B2: 4.72474  Sterimol/B3: 6.22676
  Sterimol/B4: 7.39277  Sterimol/L: 13.8854 
 
 Surface and Volume Properties
  Accessible surface: 588.901  Positive charged surface: 376.668  Negative charged surface: 212.233  Volume: 339.375
  Hydrophobic surface: 411.967  Hydrophilic surface: 176.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.