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COMGENEX-ZINC06687900

 MMsINC code: MMs01182485
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4/c1-13-7-9-15(10-8-13)16-12-18(26-22-16)19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,21,23)(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.4198  SlogP: 2.30009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107431  Sterimol/B1: 2.78785  Sterimol/B2: 4.28543  Sterimol/B3: 4.6219
  Sterimol/B4: 6.54165  Sterimol/L: 16.2935 
 
 Surface and Volume Properties
  Accessible surface: 590.043  Positive charged surface: 332.72  Negative charged surface: 257.323  Volume: 337.5
  Hydrophobic surface: 424.166  Hydrophilic surface: 165.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01182486
COMGENEX-ZINC06687900