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AURORAFEINCHEMIE-ZINC02565700

 MMsINC code: MMs00454868
Type: Neutral
Formula: C7H13O3P
SMILES:   P(OCC)(OCC)(=O)C#CC
InChI:   InChI=1/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.152 g/mol  logS: -1.25736  SlogP: 1.16311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919533  Sterimol/B1: 2.28351  Sterimol/B2: 2.55217  Sterimol/B3: 4.43194
  Sterimol/B4: 8.20262  Sterimol/L: 11.2361 
 
 Surface and Volume Properties
  Accessible surface: 418.558  Positive charged surface: 251.941  Negative charged surface: 166.617  Volume: 173.875
  Hydrophobic surface: 276.226  Hydrophilic surface: 142.332
 
 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.