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NCID-ZINC04803176

 MMsINC code: MMs02407898
Type: Neutral
Formula: C8H14O6
SMILES:   O1COC2C(OCOC2)C1C(O)CO
InChI:   InChI=1/C8H14O6/c9-1-5(10)7-8-6(12-4-14-7)2-11-3-13-8/h5-10H,1-4H2/t5-,6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.194 g/mol  logS: 0.5353  SlogP: -1.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144478  Sterimol/B1: 2.59245  Sterimol/B2: 3.57468  Sterimol/B3: 4.08306
  Sterimol/B4: 4.25801  Sterimol/L: 11.77 
 
 Surface and Volume Properties
  Accessible surface: 380.438  Positive charged surface: 323.007  Negative charged surface: 57.4302  Volume: 175.875
  Hydrophobic surface: 225.192  Hydrophilic surface: 155.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.