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AURORAFEINCHEMIE-ZINC03957801

 MMsINC code: MMs00459158
Type: Neutral
Formula: C7H15O2P
SMILES:   P(OCCCC)(=O)(C=C)C
InChI:   InChI=1/C7H15O2P/c1-4-6-7-9-10(3,8)5-2/h5H,2,4,6-7H2,1,3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.169 g/mol  logS: -0.664  SlogP: 1.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755723  Sterimol/B1: 2.85391  Sterimol/B2: 3.19054  Sterimol/B3: 3.7909
  Sterimol/B4: 4.52768  Sterimol/L: 13.0748 
 
 Surface and Volume Properties
  Accessible surface: 396.797  Positive charged surface: 261.992  Negative charged surface: 134.805  Volume: 171.625
  Hydrophobic surface: 271.667  Hydrophilic surface: 125.13
 
 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.