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PUBCHEM-ZINC01082877

 MMsINC code: MMs02766190
Type: Neutral
Formula: C23H20O7
SMILES:   O1c2c(CC1C(CO)=C)c1OC3=C(c4cc(OC)c(OC)cc4OC3)C(=O)c1cc2
InChI:   InChI=1/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.406 g/mol  logS: -5.39559  SlogP: 2.93457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030059  Sterimol/B1: 2.21288  Sterimol/B2: 3.4648  Sterimol/B3: 3.90794
  Sterimol/B4: 7.62651  Sterimol/L: 19.528 
 
 Surface and Volume Properties
  Accessible surface: 657.787  Positive charged surface: 478.02  Negative charged surface: 179.766  Volume: 368.5
  Hydrophobic surface: 484.618  Hydrophilic surface: 173.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.