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AURORAFEINCHEMIE-ZINC02391220

 MMsINC code: MMs00452871
Type: Neutral
Formula: C8H17O4P
SMILES:   P(OCC)(OCC)(=O)C(OCC)=C
InChI:   InChI=1/C8H17O4P/c1-5-10-8(4)13(9,11-6-2)12-7-3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -1.23161  SlogP: 1.69  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105732  Sterimol/B1: 3.19456  Sterimol/B2: 3.66367  Sterimol/B3: 4.69416
  Sterimol/B4: 5.93464  Sterimol/L: 12.6981 
 
 Surface and Volume Properties
  Accessible surface: 440.791  Positive charged surface: 291.481  Negative charged surface: 149.309  Volume: 201.875
  Hydrophobic surface: 297.035  Hydrophilic surface: 143.756
 
 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.