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NCID-ZINC01716564

 MMsINC code: MMs02342163
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(O)C(=O)C=O)C(O)C
InChI:   InChI=1/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.32597  SlogP: -2.143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197588  Sterimol/B1: 2.55462  Sterimol/B2: 3.18848  Sterimol/B3: 3.83102
  Sterimol/B4: 3.87269  Sterimol/L: 10.8128 
 
 Surface and Volume Properties
  Accessible surface: 328.603  Positive charged surface: 192.427  Negative charged surface: 136.175  Volume: 142.625
  Hydrophobic surface: 99.1001  Hydrophilic surface: 229.5029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.