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PUBCHEM-ZINC05157919

 MMsINC code: MMs03214262
Type: Neutral
Formula: C23H16O5
SMILES:   O1C2(c3c(c(ccc3)CC=C)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1
InChI:   InChI=1/C23H16O5/c1-2-4-13-5-3-6-18-21(13)22(26)28-23(18)16-9-7-14(24)11-19(16)27-20-12-15(25)8-10-17(20)23/h2-3,5-12,24-25H,1,4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.376 g/mol  logS: -6.72147  SlogP: 4.70577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145266  Sterimol/B1: 4.07537  Sterimol/B2: 5.29543  Sterimol/B3: 6.12407
  Sterimol/B4: 6.59663  Sterimol/L: 14.6 
 
 Surface and Volume Properties
  Accessible surface: 588.478  Positive charged surface: 323.591  Negative charged surface: 264.887  Volume: 338.75
  Hydrophobic surface: 398.235  Hydrophilic surface: 190.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.