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ENAMINE-ZINC03268626

MMsINC code: MMs01341130

Type: Neutral
Formula: C21H17BrO7
SMILES:   Brc1c2c(oc(C=O)c2C(OCC)=O)c(cc1OC(=O)c1ccccc1OC)C
InChI:   InChI=1/C21H17BrO7/c1-4-27-21(25)16-15(10-23)28-19-11(2)9-14(18(22)17(16)19)29-20(24)12-7-5-6-8-13(12)26-3/h5-10H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.264 g/mol  logS: -7.11348  SlogP: 4.72072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123225  Sterimol/B1: 2.52415  Sterimol/B2: 3.65722  Sterimol/B3: 6.16507
  Sterimol/B4: 10.6082  Sterimol/L: 16.2987 
 
 Surface and Volume Properties
  Accessible surface: 676.87  Positive charged surface: 402.734  Negative charged surface: 268.445  Volume: 376.75
  Hydrophobic surface: 528.075  Hydrophilic surface: 148.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0

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Ions/Tautomers related molecules: no related molecules available.