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NCID-ZINC05700769

 MMsINC code: MMs02486858
Type: Ionized
Formula: C8H13O8-
SMILES:   O(C(=O)C(O)C(O)C(O)C(O)C(=O)[O-])CC
InChI:   InChI=1/C8H14O8/c1-2-16-8(15)6(12)4(10)3(9)5(11)7(13)14/h3-6,9-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.184 g/mol  logS: 0.22795  SlogP: -4.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829799  Sterimol/B1: 2.26617  Sterimol/B2: 2.95067  Sterimol/B3: 3.48923
  Sterimol/B4: 5.99059  Sterimol/L: 13.4621 
 
 Surface and Volume Properties
  Accessible surface: 418.094  Positive charged surface: 247.321  Negative charged surface: 170.773  Volume: 193.25
  Hydrophobic surface: 160.006  Hydrophilic surface: 258.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs02486857
NCID-ZINC05700769