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PUBCHEM-ZINC05411403

 MMsINC code: MMs03260450
Type: Neutral
Formula: C6H10O4
SMILES:   O1C(C2OC2C1CO)CO
InChI:   InChI=1/C6H10O4/c7-1-3-5-6(10-5)4(2-8)9-3/h3-8H,1-2H2/t3-,4-,5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.23158  SlogP: -1.4942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14511  Sterimol/B1: 3.05366  Sterimol/B2: 3.15474  Sterimol/B3: 3.33888
  Sterimol/B4: 4.25872  Sterimol/L: 9.27465 
 
 Surface and Volume Properties
  Accessible surface: 320.055  Positive charged surface: 224.087  Negative charged surface: 95.9686  Volume: 130.875
  Hydrophobic surface: 176.312  Hydrophilic surface: 143.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.