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NCID-ZINC02043125

 MMsINC code: MMs02379355
Type: Neutral
Formula: C19H20O6
SMILES:   O1c2c(c(OC)c(OC)c(OC)c2)C(=O)CC1c1ccc(OC)cc1
InChI:   InChI=1/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.363 g/mol  logS: -3.74035  SlogP: 3.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699015  Sterimol/B1: 2.62768  Sterimol/B2: 4.9962  Sterimol/B3: 5.3273
  Sterimol/B4: 6.01761  Sterimol/L: 18.0786 
 
 Surface and Volume Properties
  Accessible surface: 606.282  Positive charged surface: 473.616  Negative charged surface: 132.666  Volume: 323
  Hydrophobic surface: 545.975  Hydrophilic surface: 60.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.