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PUBCHEM-ZINC06761705

 MMsINC code: MMs03855036
Type: Neutral
Formula: C8H15O5P
SMILES:   P(O)(=O)(C(=O)C(C)(C)C)CCC(O)=O
InChI:   InChI=1/C8H15O5P/c1-8(2,3)7(11)14(12,13)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.177 g/mol  logS: 0.11062  SlogP: 0.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111028  Sterimol/B1: 2.39998  Sterimol/B2: 2.89677  Sterimol/B3: 3.99358
  Sterimol/B4: 4.77297  Sterimol/L: 13.6248 
 
 Surface and Volume Properties
  Accessible surface: 416.489  Positive charged surface: 253.267  Negative charged surface: 163.221  Volume: 198.25
  Hydrophobic surface: 185.214  Hydrophilic surface: 231.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03855037
PUBCHEM-ZINC06761705