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ASINEX-ZINC05003079

 MMsINC code: MMs00432540
Type: Neutral
Formula: C8H17O4P
SMILES:   P(OCC)(OCC)(=O)\C=C/OCC
InChI:   InChI=1/C8H17O4P/c1-4-10-7-8-13(9,11-5-2)12-6-3/h7-8H,4-6H2,1-3H3/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -0.65319  SlogP: 1.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116658  Sterimol/B1: 2.87532  Sterimol/B2: 4.7426  Sterimol/B3: 4.80647
  Sterimol/B4: 5.33555  Sterimol/L: 12.7567 
 
 Surface and Volume Properties
  Accessible surface: 429.647  Positive charged surface: 296.5  Negative charged surface: 133.147  Volume: 202.875
  Hydrophobic surface: 311.425  Hydrophilic surface: 118.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.