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IBS-ZINC00517614

 MMsINC code: MMs01743830
Type: Neutral
Formula: C16H14O8
SMILES:   o1cccc1C(OC1C2OCC(OC(=O)c3occc3)C2OC1)=O
InChI:   InChI=1/C16H14O8/c17-15(9-3-1-5-19-9)23-11-7-21-14-12(8-22-13(11)14)24-16(18)10-4-2-6-20-10/h1-6,11-14H,7-8H2/t11-,12-,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.28 g/mol  logS: -4.02878  SlogP: 1.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362639  Sterimol/B1: 3.54762  Sterimol/B2: 3.55108  Sterimol/B3: 3.79853
  Sterimol/B4: 4.9671  Sterimol/L: 19.7392 
 
 Surface and Volume Properties
  Accessible surface: 579.901  Positive charged surface: 331.127  Negative charged surface: 248.774  Volume: 286.375
  Hydrophobic surface: 451.892  Hydrophilic surface: 128.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.