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PUBCHEM-ZINC03869881

 MMsINC code: MMs03079009
Type: Tautomer
Formula: C12H25O4P
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)/b11-7+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.302 g/mol  logS: -3.6193  SlogP: 2.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627054  Sterimol/B1: 1.969  Sterimol/B2: 3.68173  Sterimol/B3: 3.94204
  Sterimol/B4: 5.44389  Sterimol/L: 18.089 
 
 Surface and Volume Properties
  Accessible surface: 554.22  Positive charged surface: 369.109  Negative charged surface: 185.11  Volume: 267.25
  Hydrophobic surface: 346.953  Hydrophilic surface: 207.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03079008
PUBCHEM-ZINC03869881