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NCID-ZINC04804349

MMsINC code: MMs02408606

Type: Neutral
Formula: C13H16O6
SMILES:   O1CC(O)C(O)C(OC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C13H16O6/c1-17-13-11(10(15)9(14)7-18-13)19-12(16)8-5-3-2-4-6-8/h2-6,9-11,13-15H,7H2,1H3/t9-,10-,11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.265 g/mol  logS: -1.67638  SlogP: -0.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924486  Sterimol/B1: 2.31499  Sterimol/B2: 2.63933  Sterimol/B3: 4.12776
  Sterimol/B4: 7.27137  Sterimol/L: 14.3256 
 
 Surface and Volume Properties
  Accessible surface: 489.851  Positive charged surface: 350.944  Negative charged surface: 138.907  Volume: 242.875
  Hydrophobic surface: 374.972  Hydrophilic surface: 114.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.