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IBS-ZINC04785691

 MMsINC code: MMs01893149
Type: Neutral
Formula: C14H17N2O5P
SMILES:   P(OCC)(OCC)(=O)\C(=N/OC(=O)c1ccccc1C)\C#N
InChI:   InChI=1/C14H17N2O5P/c1-4-19-22(18,20-5-2)13(10-15)16-21-14(17)12-9-7-6-8-11(12)3/h6-9H,4-5H2,1-3H3/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.273 g/mol  logS: -3.79563  SlogP: 2.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047204  Sterimol/B1: 2.41989  Sterimol/B2: 3.54039  Sterimol/B3: 5.5093
  Sterimol/B4: 7.37792  Sterimol/L: 16.7615 
 
 Surface and Volume Properties
  Accessible surface: 599.285  Positive charged surface: 355.226  Negative charged surface: 244.059  Volume: 293.5
  Hydrophobic surface: 406.291  Hydrophilic surface: 192.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.