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PUBCHEM-ZINC04557298

 MMsINC code: MMs03133859
Type: Neutral
Formula: C21H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(=O)CCc1ccccc1
InChI:   InChI=1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2/t16-,18+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.414 g/mol  logS: -2.08961  SlogP: 0.09197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070673  Sterimol/B1: 3.57674  Sterimol/B2: 3.84637  Sterimol/B3: 4.51541
  Sterimol/B4: 6.79504  Sterimol/L: 18.3478 
 
 Surface and Volume Properties
  Accessible surface: 674.438  Positive charged surface: 464.476  Negative charged surface: 209.961  Volume: 371.25
  Hydrophobic surface: 421.16  Hydrophilic surface: 253.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.