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NCID-ZINC01718584

 MMsINC code: MMs02343896
Type: Neutral
Formula: C6H12O5
SMILES:   O(C(=O)C(O)C)CC(O)CO
InChI:   InChI=1/C6H12O5/c1-4(8)6(10)11-3-5(9)2-7/h4-5,7-9H,2-3H2,1H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.2817  SlogP: -1.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585009  Sterimol/B1: 2.33662  Sterimol/B2: 2.68718  Sterimol/B3: 3.06869
  Sterimol/B4: 4.47824  Sterimol/L: 12.6508 
 
 Surface and Volume Properties
  Accessible surface: 370.229  Positive charged surface: 264.412  Negative charged surface: 105.817  Volume: 148.875
  Hydrophobic surface: 164.148  Hydrophilic surface: 206.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.