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NCID-ZINC01565079

 MMsINC code: MMs02226687
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2281 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: 0.121121  Sterimol/B1: 2.56186  Sterimol/B2: 4.11308  Sterimol/B3: 4.60055
  Sterimol/B4: 6.49036  Sterimol/L: 11.702 
 
 Surface and Volume Properties
  Accessible surface: 411.492  Positive charged surface: 308.844  Negative charged surface: 102.648  Volume: 189.125
  Hydrophobic surface: 306.288  Hydrophilic surface: 105.204
 
 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.