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IBS-ZINC00754300

 MMsINC code: MMs01757955
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1ccc(OC)cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-25-11-7-8-17(26-2)14(9-11)19-18-13(10-16(22-19)20(23)24)12-5-3-4-6-15(12)21-18/h3-9,16,19,21-22H,10H2,1-2H3,(H,23,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.61657  SlogP: 2.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250259  Sterimol/B1: 2.3495  Sterimol/B2: 6.00366  Sterimol/B3: 6.65694
  Sterimol/B4: 7.70277  Sterimol/L: 14.239 
 
 Surface and Volume Properties
  Accessible surface: 602.207  Positive charged surface: 401.644  Negative charged surface: 194.908  Volume: 330.5
  Hydrophobic surface: 479.016  Hydrophilic surface: 123.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.