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PUBCHEM-ZINC05856543

 MMsINC code: MMs03419956
Type: Neutral
Formula: C12H18F2O7
SMILES:   FC(C(O)(C(F)C(OCC)=O)C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H18F2O7/c1-4-19-9(15)7(13)12(18,11(17)21-6-3)8(14)10(16)20-5-2/h7-8,18H,4-6H2,1-3H3/t7-,8+,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.265 g/mol  logS: -2.24152  SlogP: 0.9228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696227  Sterimol/B1: 2.97978  Sterimol/B2: 3.72673  Sterimol/B3: 4.78071
  Sterimol/B4: 5.7538  Sterimol/L: 16.2042 
 
 Surface and Volume Properties
  Accessible surface: 546.215  Positive charged surface: 353.699  Negative charged surface: 192.516  Volume: 265
  Hydrophobic surface: 319.425  Hydrophilic surface: 226.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.