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PUBCHEM-ZINC05859431

 MMsINC code: MMs03421465
Type: Neutral
Formula: C6H11O2P
SMILES:   P(OCC)(=O)(C=C)C=C
InChI:   InChI=1/C6H11O2P/c1-4-8-9(7,5-2)6-3/h5-6H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.126 g/mol  logS: -0.20999  SlogP: 1.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132119  Sterimol/B1: 2.55028  Sterimol/B2: 2.86764  Sterimol/B3: 3.89904
  Sterimol/B4: 6.12709  Sterimol/L: 10.8428 
 
 Surface and Volume Properties
  Accessible surface: 346.152  Positive charged surface: 196.282  Negative charged surface: 149.87  Volume: 146
  Hydrophobic surface: 195.397  Hydrophilic surface: 150.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.