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PUBCHEM-ZINC03869881

 MMsINC code: MMs03079011
Type: Ionized
Formula: C12H23O4P-2
SMILES:   P(OCCC(CCC\C=C(/CC)\C)C)(=O)([O-])[O-]
InChI:   InChI=1/C12H25O4P/c1-4-11(2)7-5-6-8-12(3)9-10-16-17(13,14)15/h7,12H,4-6,8-10H2,1-3H3,(H2,13,14,15)/p-2/b11-7+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.10687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.286 g/mol  logS: -3.76234  SlogP: 1.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740315  Sterimol/B1: 2.032  Sterimol/B2: 3.65215  Sterimol/B3: 4.31046
  Sterimol/B4: 5.48679  Sterimol/L: 17.5649 
 
 Surface and Volume Properties
  Accessible surface: 542.695  Positive charged surface: 329.811  Negative charged surface: 212.884  Volume: 264.375
  Hydrophobic surface: 358.574  Hydrophilic surface: 184.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03079008
PUBCHEM-ZINC03869881