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ACROSORGANICS-ZINC03983954

 MMsINC code: MMs00016492
Type: Neutral
Formula: C21H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(O)c1)\C=C\c1cc(O)c(OC)cc1
InChI:   InChI=1/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/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)=149.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.414 g/mol  logS: -2.99797  SlogP: 0.4555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295693  Sterimol/B1: 2.81214  Sterimol/B2: 3.24953  Sterimol/B3: 4.20438
  Sterimol/B4: 6.92165  Sterimol/L: 21.2441 
 
 Surface and Volume Properties
  Accessible surface: 702.265  Positive charged surface: 485.942  Negative charged surface: 216.323  Volume: 376.625
  Hydrophobic surface: 419.489  Hydrophilic surface: 282.776
 
 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.