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NCID-ZINC04803178

 MMsINC code: MMs02407899
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)=70.1248 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: 0.226085  Sterimol/B1: 2.41623  Sterimol/B2: 4.06934  Sterimol/B3: 4.58976
  Sterimol/B4: 5.08519  Sterimol/L: 9.47297 
 
 Surface and Volume Properties
  Accessible surface: 365.636  Positive charged surface: 290.405  Negative charged surface: 75.2314  Volume: 175
  Hydrophobic surface: 187.239  Hydrophilic surface: 178.397
 
 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.