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NCID-ZINC01622592

 MMsINC code: MMs02270266
Type: Neutral
Formula: C11H13N2O6P
SMILES:   P(O)(O)(=O)C(O)c1ccc(cc1)C=C(C(=O)N)C(=O)N
InChI:   InChI=1/C11H13N2O6P/c12-9(14)8(10(13)15)5-6-1-3-7(4-2-6)11(16)20(17,18)19/h1-5,11,16H,(H2,12,14)(H2,13,15)(H2,17,18,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.207 g/mol  logS: -1.4132  SlogP: -1.7655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992296  Sterimol/B1: 2.36526  Sterimol/B2: 3.56846  Sterimol/B3: 3.98246
  Sterimol/B4: 5.69501  Sterimol/L: 15.0157 
 
 Surface and Volume Properties
  Accessible surface: 477.662  Positive charged surface: 265.036  Negative charged surface: 212.626  Volume: 243
  Hydrophobic surface: 135.625  Hydrophilic surface: 342.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.