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AURORAFEINCHEMIE-ZINC03957081

 MMsINC code: MMs00458796
Type: Neutral
Formula: C8H17O3P
SMILES:   P(OCC)(=O)(\C=C\OCC)CC
InChI:   InChI=1/C8H17O3P/c1-4-10-7-8-12(9,6-3)11-5-2/h7-8H,4-6H2,1-3H3/b8-7+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.195 g/mol  logS: -0.39863  SlogP: 1.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604084  Sterimol/B1: 2.82297  Sterimol/B2: 3.59031  Sterimol/B3: 4.18787
  Sterimol/B4: 5.44653  Sterimol/L: 14.2228 
 
 Surface and Volume Properties
  Accessible surface: 437.041  Positive charged surface: 297.354  Negative charged surface: 139.687  Volume: 196
  Hydrophobic surface: 314.171  Hydrophilic surface: 122.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.