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CHEMDIV-ZINC04563893

 MMsINC code: MMs00937658
Type: Neutral
Formula: C21H20N2O4
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N2O4/c1-27-11-10-23-19(16-12-22-17-9-5-4-6-13(16)17)18(21(25)26)14-7-2-3-8-15(14)20(23)24/h2-9,12,18-19,22H,10-11H2,1H3,(H,25,26)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -3.67973  SlogP: 3.2751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363458  Sterimol/B1: 2.42183  Sterimol/B2: 3.49748  Sterimol/B3: 5.27926
  Sterimol/B4: 10.3145  Sterimol/L: 12.4363 
 
 Surface and Volume Properties
  Accessible surface: 561.983  Positive charged surface: 381.917  Negative charged surface: 178.662  Volume: 340.75
  Hydrophobic surface: 452.976  Hydrophilic surface: 109.007
 
 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


MMs00937659
CHEMDIV-ZINC04563893