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CHEMBRIDGE-ZINC00623944

 MMsINC code: MMs00636597
Type: Neutral
Formula: C19H23BrO5
SMILES:   Brc1cc2oc(C)c(c2cc1OCC(=O)C(C)(C)C)C(OC(C)C)=O
InChI:   InChI=1/C19H23BrO5/c1-10(2)24-18(22)17-11(3)25-14-8-13(20)15(7-12(14)17)23-9-16(21)19(4,5)6/h7-8,10H,9H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.292 g/mol  logS: -6.26454  SlogP: 5.06292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575148  Sterimol/B1: 3.38023  Sterimol/B2: 3.88667  Sterimol/B3: 5.5821
  Sterimol/B4: 7.73941  Sterimol/L: 15.2724 
 
 Surface and Volume Properties
  Accessible surface: 657.233  Positive charged surface: 351.675  Negative charged surface: 300.023  Volume: 357.375
  Hydrophobic surface: 496.932  Hydrophilic surface: 160.301
 
 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.