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PUBCHEM-ZINC05838346

 MMsINC code: MMs03409317
Type: Neutral
Formula: C14H20NO5P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1oc(cc1)COCC)\C#N
InChI:   InChI=1/C14H20NO5P/c1-4-17-11-13-8-7-12(20-13)9-14(10-15)21(16,18-5-2)19-6-3/h7-9H,4-6,11H2,1-3H3/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.29 g/mol  logS: -3.33034  SlogP: 3.14288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399935  Sterimol/B1: 3.84126  Sterimol/B2: 4.60395  Sterimol/B3: 5.48058
  Sterimol/B4: 6.17964  Sterimol/L: 14.6995 
 
 Surface and Volume Properties
  Accessible surface: 532.145  Positive charged surface: 335.075  Negative charged surface: 197.069  Volume: 297.75
  Hydrophobic surface: 360.685  Hydrophilic surface: 171.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.