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PUBCHEM-ZINC04098321

 MMsINC code: MMs03090938
Type: Neutral
Formula: C21H24O9
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(=O)CCc1ccc(O)cc1
InChI:   InChI=1/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.414 g/mol  logS: -2.25741  SlogP: 0.82517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109155  Sterimol/B1: 2.33255  Sterimol/B2: 5.47378  Sterimol/B3: 6.34273
  Sterimol/B4: 6.50184  Sterimol/L: 17.3663 
 
 Surface and Volume Properties
  Accessible surface: 671.208  Positive charged surface: 440.369  Negative charged surface: 230.839  Volume: 371.5
  Hydrophobic surface: 362.723  Hydrophilic surface: 308.485
 
 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.