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AURORAFEINCHEMIE-ZINC02391308

 MMsINC code: MMs00452927
Type: Neutral
Formula: C8H17OP
SMILES:   P(=O)(CCC)(CCC)C=C
InChI:   InChI=1/C8H17OP/c1-4-7-10(9,6-3)8-5-2/h6H,3-5,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.197 g/mol  logS: -0.4232  SlogP: 2.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086464  Sterimol/B1: 2.56842  Sterimol/B2: 2.705  Sterimol/B3: 3.87844
  Sterimol/B4: 5.86438  Sterimol/L: 12.7023 
 
 Surface and Volume Properties
  Accessible surface: 385.618  Positive charged surface: 255.451  Negative charged surface: 130.167  Volume: 179.375
  Hydrophobic surface: 272.017  Hydrophilic surface: 113.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.