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NCID-ZINC01653630

 MMsINC code: MMs02292615
Type: Tautomer
Formula: C20H20N2O5
SMILES:   O=C1N(CCC1c1cc([nH]c1/C(/O)=C\C(=O)C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,21,24H,7-8,11H2,1H3,(H,26,27)/b17-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.69019  SlogP: 2.9833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107132  Sterimol/B1: 2.57612  Sterimol/B2: 4.36159  Sterimol/B3: 5.25833
  Sterimol/B4: 7.14572  Sterimol/L: 15.9153 
 
 Surface and Volume Properties
  Accessible surface: 612.508  Positive charged surface: 380.749  Negative charged surface: 231.76  Volume: 342.625
  Hydrophobic surface: 408.663  Hydrophilic surface: 203.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs02292613
NCID-ZINC01653630