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CHEMBLOCK-ZINC04776109

 MMsINC code: MMs00578881
Type: Neutral
Formula: C16H16O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(=O)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C16H16O9/c17-5-8-11(20)12(21)14(23)16(24-8)25-15-10(19)7-4-2-1-3-6(7)9(18)13(15)22/h1-4,8,11-12,14-17,20-21,23H,5H2/t8-,11+,12+,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.295 g/mol  logS: -1.97958  SlogP: -2.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127454  Sterimol/B1: 2.47546  Sterimol/B2: 5.10747  Sterimol/B3: 5.1536
  Sterimol/B4: 5.68077  Sterimol/L: 14.2661 
 
 Surface and Volume Properties
  Accessible surface: 540.65  Positive charged surface: 338.181  Negative charged surface: 202.47  Volume: 289.5
  Hydrophobic surface: 283.095  Hydrophilic surface: 257.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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.