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NCID-ZINC01697645

 MMsINC code: MMs02328157
Type: Neutral
Formula: C6H8O5
SMILES:   O1C(C(OC)=O)C1C(OC)=O
InChI:   InChI=1/C6H8O5/c1-9-5(7)3-4(11-3)6(8)10-2/h3-4H,1-2H3/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: -0.69836  SlogP: -0.9002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145388  Sterimol/B1: 2.32056  Sterimol/B2: 2.3942  Sterimol/B3: 3.08545
  Sterimol/B4: 5.96831  Sterimol/L: 9.22329 
 
 Surface and Volume Properties
  Accessible surface: 328.894  Positive charged surface: 237.449  Negative charged surface: 91.4452  Volume: 139.375
  Hydrophobic surface: 222.478  Hydrophilic surface: 106.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.