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NCID-ZINC01842873

 MMsINC code: MMs02370939
Type: Neutral
Formula: C6H10O5
SMILES:   O1C(=O)C(O)(CC1CO)CO
InChI:   InChI=1/C6H10O5/c7-2-4-1-6(10,3-8)5(9)11-4/h4,7-8,10H,1-3H2/t4-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.2583  SlogP: -1.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169185  Sterimol/B1: 2.4542  Sterimol/B2: 2.56746  Sterimol/B3: 3.68472
  Sterimol/B4: 4.35337  Sterimol/L: 10.8622 
 
 Surface and Volume Properties
  Accessible surface: 331.477  Positive charged surface: 237.391  Negative charged surface: 94.0861  Volume: 136.75
  Hydrophobic surface: 138.499  Hydrophilic surface: 192.978
 
 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.