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NCID-ZINC04900381

 MMsINC code: MMs02414920
Type: Neutral
Formula: C8H16O6
SMILES:   OC1(CC(O)C(O)(CC1O)CO)CO
InChI:   InChI=1/C8H16O6/c9-3-7(13)1-5(11)8(14,4-10)2-6(7)12/h5-6,9-14H,1-4H2/t5-,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.21 g/mol  logS: 1.07232  SlogP: -3.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190797  Sterimol/B1: 2.83565  Sterimol/B2: 3.50695  Sterimol/B3: 4.01576
  Sterimol/B4: 4.87933  Sterimol/L: 11.7806 
 
 Surface and Volume Properties
  Accessible surface: 378.572  Positive charged surface: 304.254  Negative charged surface: 74.3183  Volume: 181.25
  Hydrophobic surface: 156.038  Hydrophilic surface: 222.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.