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NCID-ZINC02027432

 MMsINC code: MMs02378246
Type: Neutral
Formula: C7H17O4P
SMILES:   P(OCC)(OCC)(=O)C(OC)C
InChI:   InChI=1/C7H17O4P/c1-5-10-12(8,11-6-2)7(3)9-4/h7H,5-6H2,1-4H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.183 g/mol  logS: -0.61638  SlogP: 1.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242983  Sterimol/B1: 2.53952  Sterimol/B2: 3.53735  Sterimol/B3: 3.92779
  Sterimol/B4: 7.14155  Sterimol/L: 11.6245 
 
 Surface and Volume Properties
  Accessible surface: 420.07  Positive charged surface: 319.611  Negative charged surface: 100.459  Volume: 189
  Hydrophobic surface: 316.949  Hydrophilic surface: 103.121
 
 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.