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IBS-ZINC02217469

 MMsINC code: MMs01806042
Type: Neutral
Formula: C20H18BrNO4
SMILES:   Brc1ccc(cc1)\C=C/1\Oc2c(ccc(O)c2CN2CCOCC2)C\1=O
InChI:   InChI=1/C20H18BrNO4/c21-14-3-1-13(2-4-14)11-18-19(24)15-5-6-17(23)16(20(15)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.271 g/mol  logS: -5.43986  SlogP: 3.8695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555155  Sterimol/B1: 2.76095  Sterimol/B2: 4.37199  Sterimol/B3: 4.85912
  Sterimol/B4: 5.62285  Sterimol/L: 18.0514 
 
 Surface and Volume Properties
  Accessible surface: 610.389  Positive charged surface: 364.753  Negative charged surface: 245.635  Volume: 346.625
  Hydrophobic surface: 525.634  Hydrophilic surface: 84.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01806043
IBS-ZINC02217469