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IBS-ZINC02440827

 MMsINC code: MMs01865382
Type: Neutral
Formula: C8H17O4P
SMILES:   P(OCC)(OCC)(=O)C(CC)C=O
InChI:   InChI=1/C8H17O4P/c1-4-8(7-9)13(10,11-5-2)12-6-3/h7-8H,4-6H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.50042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.194 g/mol  logS: -0.82733  SlogP: 1.1598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233575  Sterimol/B1: 2.34721  Sterimol/B2: 4.17181  Sterimol/B3: 5.41904
  Sterimol/B4: 5.80455  Sterimol/L: 11.5487 
 
 Surface and Volume Properties
  Accessible surface: 425.114  Positive charged surface: 309.299  Negative charged surface: 115.815  Volume: 199
  Hydrophobic surface: 290.47  Hydrophilic surface: 134.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.