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KEYORGANICS-ZINC02509216

MMsINC code: MMs02110339

Type: Tautomer
Formula: C15H15NO4
SMILES:   OC=1CCCC(=O)C=1\C=N\C(C(O)=O)c1ccccc1
InChI:   InChI=1/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,14,17H,4,7-8H2,(H,19,20)/b16-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.10484e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.11689  SlogP: 2.5437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138725  Sterimol/B1: 2.68598  Sterimol/B2: 2.92622  Sterimol/B3: 4.98377
  Sterimol/B4: 6.12336  Sterimol/L: 13.6917 
 
 Surface and Volume Properties
  Accessible surface: 502.047  Positive charged surface: 301.603  Negative charged surface: 200.444  Volume: 255.125
  Hydrophobic surface: 338.512  Hydrophilic surface: 163.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs02110337
KEYORGANICS-ZINC02509216