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CHEMBRIDGE-ZINC02091233

 MMsINC code: MMs00702173
Type: Neutral
Formula: C22H18O6
SMILES:   O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C22H18O6/c1-11-15-8-17-18(13-4-6-14(26-3)7-5-13)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)=98.2808 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: 0.0426281  Sterimol/B1: 2.45418  Sterimol/B2: 3.33663  Sterimol/B3: 4.04491
  Sterimol/B4: 8.35766  Sterimol/L: 16.128 
 
 Surface and Volume Properties
  Accessible surface: 625.093  Positive charged surface: 378.973  Negative charged surface: 241.231  Volume: 345.625
  Hydrophobic surface: 470.538  Hydrophilic surface: 154.555
 
 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


MMs00702174
CHEMBRIDGE-ZINC02091233