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MICROSOURCE-ZINC03978972

 MMsINC code: MMs02189505
Type: Neutral
Formula: C21H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(cc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-7-8-14(16(24)10-13)15(23)9-6-12-4-2-1-3-5-12/h1-10,17-22,24-27H,11H2/b9-6+/t17-,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.399 g/mol  logS: -3.01399  SlogP: 0.467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401592  Sterimol/B1: 2.48875  Sterimol/B2: 2.78667  Sterimol/B3: 4.59401
  Sterimol/B4: 8.68303  Sterimol/L: 19.1218 
 
 Surface and Volume Properties
  Accessible surface: 674.968  Positive charged surface: 416.487  Negative charged surface: 258.482  Volume: 364
  Hydrophobic surface: 425.807  Hydrophilic surface: 249.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.