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CHEMDIV-ZINC02146525

 MMsINC code: MMs00871138
Type: Neutral
Formula: C22H18O6
SMILES:   O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C22H18O6/c1-11-15-8-17-18(13-5-4-6-14(7-13)26-3)10-27-20(17)12(2)21(15)28-22(25)16(11)9-19(23)24/h4-8,10H,9H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.38 g/mol  logS: -7.07131  SlogP: 4.58402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434451  Sterimol/B1: 2.5919  Sterimol/B2: 2.77098  Sterimol/B3: 3.88808
  Sterimol/B4: 8.46382  Sterimol/L: 17.6139 
 
 Surface and Volume Properties
  Accessible surface: 625.224  Positive charged surface: 378.398  Negative charged surface: 241.937  Volume: 344.25
  Hydrophobic surface: 470.923  Hydrophilic surface: 154.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00871139
CHEMDIV-ZINC02146525