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OTAVA-ZINC00956627

 MMsINC code: MMs02558215
Type: Neutral
Formula: C23H17BrO4
SMILES:   Brc1ccc(cc1)COc1cc2O\C(=C/c3ccc(OC)cc3)\C(=O)c2cc1
InChI:   InChI=1/C23H17BrO4/c1-26-18-8-4-15(5-9-18)12-22-23(25)20-11-10-19(13-21(20)28-22)27-14-16-2-6-17(24)7-3-16/h2-13H,14H2,1H3/b22-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.289 g/mol  logS: -7.50754  SlogP: 5.9193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021427  Sterimol/B1: 3.12244  Sterimol/B2: 3.55046  Sterimol/B3: 3.72152
  Sterimol/B4: 8.6556  Sterimol/L: 21.1546 
 
 Surface and Volume Properties
  Accessible surface: 691.777  Positive charged surface: 360.481  Negative charged surface: 331.296  Volume: 372.625
  Hydrophobic surface: 627.664  Hydrophilic surface: 64.113
 
 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.