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CHEMDIV-ZINC03906759

 MMsINC code: MMs00919273
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1ccc(N(C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)CC)cc1
InChI:   InChI=1/C20H20N2O4/c1-3-22(13-8-10-14(26-2)11-9-13)18(23)12-16-15-6-4-5-7-17(15)21-19(16)20(24)25/h4-11,21H,3,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.10016  SlogP: 3.47027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159022  Sterimol/B1: 2.44693  Sterimol/B2: 2.45364  Sterimol/B3: 6.1415
  Sterimol/B4: 8.03678  Sterimol/L: 16.3604 
 
 Surface and Volume Properties
  Accessible surface: 607.363  Positive charged surface: 387.092  Negative charged surface: 216.683  Volume: 333.625
  Hydrophobic surface: 454.28  Hydrophilic surface: 153.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00919274
CHEMDIV-ZINC03906759