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MDPI-ZINC04261435

 MMsINC code: MMs02184666
Type: Tautomer
Formula: C20H20N2O4
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N/CC(O)CO)/C)c1ccccc1)cccc2
InChI:   InChI=1/C20H20N2O4/c1-13(21-11-15(24)12-23)18-19(25)16-9-5-6-10-17(16)22(20(18)26)14-7-3-2-4-8-14/h2-10,15,23-25H,11-12H2,1H3/b21-13-/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.64513  SlogP: 2.4481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371465  Sterimol/B1: 1.969  Sterimol/B2: 5.42784  Sterimol/B3: 5.59891
  Sterimol/B4: 8.03006  Sterimol/L: 12.6287 
 
 Surface and Volume Properties
  Accessible surface: 590.767  Positive charged surface: 364.178  Negative charged surface: 226.588  Volume: 335.875
  Hydrophobic surface: 464.524  Hydrophilic surface: 126.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02184665
MDPI-ZINC04261435