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IBS-ZINC05252965

 MMsINC code: MMs01935099
Type: Neutral
Formula: C20H17BrO3
SMILES:   Brc1ccc(cc1)\C=C/1\Oc2c(ccc(OCC=C(C)C)c2)C\1=O
InChI:   InChI=1/C20H17BrO3/c1-13(2)9-10-23-16-7-8-17-18(12-16)24-19(20(17)22)11-14-3-5-15(21)6-4-14/h3-9,11-12H,10H2,1-2H3/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.257 g/mol  logS: -6.84629  SlogP: 5.4103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145382  Sterimol/B1: 2.25186  Sterimol/B2: 3.86369  Sterimol/B3: 5.07177
  Sterimol/B4: 6.35699  Sterimol/L: 19.017 
 
 Surface and Volume Properties
  Accessible surface: 629.274  Positive charged surface: 309.664  Negative charged surface: 319.61  Volume: 334.125
  Hydrophobic surface: 555.452  Hydrophilic surface: 73.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.