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CHEMBRIDGE-ZINC01164377

MMsINC code: MMs00677140

Type: Neutral
Formula: C21H19BrO4
SMILES:   Brc1ccc(cc1)C(=O)COc1c2c(OC(=O)C=C2CCC)cc(c1)C
InChI:   InChI=1/C21H19BrO4/c1-3-4-15-11-20(24)26-19-10-13(2)9-18(21(15)19)25-12-17(23)14-5-7-16(22)8-6-14/h5-11H,3-4,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.283 g/mol  logS: -7.84578  SlogP: 5.12172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341201  Sterimol/B1: 2.3646  Sterimol/B2: 2.47819  Sterimol/B3: 3.43576
  Sterimol/B4: 9.90079  Sterimol/L: 18.1631 
 
 Surface and Volume Properties
  Accessible surface: 618.364  Positive charged surface: 309.375  Negative charged surface: 308.988  Volume: 354.5
  Hydrophobic surface: 513.444  Hydrophilic surface: 104.92
 
 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.