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NCID-ZINC05201863

 MMsINC code: MMs02447740
Type: Neutral
Formula: C17H22O8
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(OC(OCC)=O)C1OC
InChI:   InChI=1/C17H22O8/c1-3-21-17(19)25-14-12(18)13-11(23-16(14)20-2)9-22-15(24-13)10-7-5-4-6-8-10/h4-8,11-16,18H,3,9H2,1-2H3/t11-,12-,13+,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.355 g/mol  logS: -2.5978  SlogP: 1.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871916  Sterimol/B1: 3.33255  Sterimol/B2: 3.72693  Sterimol/B3: 3.89819
  Sterimol/B4: 8.35306  Sterimol/L: 16.6287 
 
 Surface and Volume Properties
  Accessible surface: 605.367  Positive charged surface: 438.389  Negative charged surface: 166.979  Volume: 317.5
  Hydrophobic surface: 480.586  Hydrophilic surface: 124.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.