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NCID-ZINC04963927

 MMsINC code: MMs02420574
Type: Neutral
Formula: C14H22NO4P
SMILES:   P(OCC)(OCC)(O\N=C(/C(C)C)\c1ccccc1)=O
InChI:   InChI=1/C14H22NO4P/c1-5-17-20(16,18-6-2)19-15-14(12(3)4)13-10-8-7-9-11-13/h7-12H,5-6H2,1-4H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -3.11542  SlogP: 3.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132592  Sterimol/B1: 3.46946  Sterimol/B2: 3.54559  Sterimol/B3: 4.76171
  Sterimol/B4: 6.76204  Sterimol/L: 15.7922 
 
 Surface and Volume Properties
  Accessible surface: 576.467  Positive charged surface: 365.861  Negative charged surface: 210.606  Volume: 291.375
  Hydrophobic surface: 434.438  Hydrophilic surface: 142.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.