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MDPI-ZINC04261435

 MMsINC code: MMs02184665
Type: Neutral
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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Potential Energy
Epot(MMFF94)=132.017 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: 0.0852618  Sterimol/B1: 2.16345  Sterimol/B2: 5.30566  Sterimol/B3: 5.41004
  Sterimol/B4: 6.63238  Sterimol/L: 15.6562 
 
 Surface and Volume Properties
  Accessible surface: 607.318  Positive charged surface: 382.925  Negative charged surface: 224.394  Volume: 332
  Hydrophobic surface: 467.117  Hydrophilic surface: 140.201
 
 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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Ions/Tautomers related molecules


MMs02184666
MDPI-ZINC04261435