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PUBCHEM-ZINC06017818

 MMsINC code: MMs03493692
Type: Neutral
Formula: C21H18O6
SMILES:   O1CC2C(=C(c3cc(OC)c(OC)cc3C2)c2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.369 g/mol  logS: -4.20456  SlogP: 2.78076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064934  Sterimol/B1: 3.45409  Sterimol/B2: 3.54031  Sterimol/B3: 4.05511
  Sterimol/B4: 8.81302  Sterimol/L: 15.3175 
 
 Surface and Volume Properties
  Accessible surface: 581.255  Positive charged surface: 436.209  Negative charged surface: 145.046  Volume: 328.875
  Hydrophobic surface: 455.673  Hydrophilic surface: 125.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.