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NCID-ZINC01653630

 MMsINC code: MMs02292616
Type: Tautomer
Formula: C20H20N2O5
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=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/h2-6,9-10,14,21,23H,7-8,11H2,1H3,(H,26,27)/b12-9-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.69019  SlogP: 3.1399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729609  Sterimol/B1: 3.35196  Sterimol/B2: 4.2076  Sterimol/B3: 4.46085
  Sterimol/B4: 7.54091  Sterimol/L: 17.0595 
 
 Surface and Volume Properties
  Accessible surface: 625.025  Positive charged surface: 377.909  Negative charged surface: 247.116  Volume: 344.375
  Hydrophobic surface: 397.714  Hydrophilic surface: 227.311
 
 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