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CHEMBRIDGE-ZINC04610543

 MMsINC code: MMs00772859
Type: Neutral
Formula: C20H20N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C20H20N2O4/c1-12-6-7-13(2)17(8-12)22-11-15(10-18(22)23)19(24)21-16-5-3-4-14(9-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.86844  SlogP: 2.99324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408501  Sterimol/B1: 2.10427  Sterimol/B2: 3.07017  Sterimol/B3: 4.32119
  Sterimol/B4: 8.80488  Sterimol/L: 16.0383 
 
 Surface and Volume Properties
  Accessible surface: 606.11  Positive charged surface: 358.004  Negative charged surface: 248.106  Volume: 335.125
  Hydrophobic surface: 448.555  Hydrophilic surface: 157.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00772860
CHEMBRIDGE-ZINC04610543