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PUBCHEM-ZINC05131969

 MMsINC code: MMs03206905
Type: Ionized
Formula: C6H10FO5-
SMILES:   FC(C([O-])C(O)C(O)CO)C=O
InChI:   InChI=1/C6H10FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-10,12H,2H2/q-1/t3-,4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.139 g/mol  logS: 0.79186  SlogP: -1.5435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881748  Sterimol/B1: 2.57494  Sterimol/B2: 2.80172  Sterimol/B3: 2.98952
  Sterimol/B4: 4.30689  Sterimol/L: 11.9506 
 
 Surface and Volume Properties
  Accessible surface: 340.337  Positive charged surface: 202.504  Negative charged surface: 137.833  Volume: 145.375
  Hydrophobic surface: 131.326  Hydrophilic surface: 209.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03206904
PUBCHEM-ZINC05131969