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IBS-ZINC05176118

 MMsINC code: MMs01927391
Type: Neutral
Formula: C20H17BrO4
SMILES:   Brc1cc(\C=C/2\Oc3c(ccc(OCC(C)=C)c3)C\2=O)c(OC)cc1
InChI:   InChI=1/C20H17BrO4/c1-12(2)11-24-15-5-6-16-18(10-15)25-19(20(16)22)9-13-8-14(21)4-7-17(13)23-3/h4-10H,1,11H2,2-3H3/b19-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.256 g/mol  logS: -6.25282  SlogP: 5.0288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00760916  Sterimol/B1: 2.66833  Sterimol/B2: 2.8782  Sterimol/B3: 5.57768
  Sterimol/B4: 6.02751  Sterimol/L: 19.0887 
 
 Surface and Volume Properties
  Accessible surface: 636.527  Positive charged surface: 347.38  Negative charged surface: 289.147  Volume: 342.25
  Hydrophobic surface: 541.674  Hydrophilic surface: 94.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.