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PUBCHEM-ZINC02542896

 MMsINC code: MMs02897066
Type: Neutral
Formula: C23H19BrN2O7
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2O)c(OC(=O)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C23H19BrN2O7/c1-31-20-7-3-13(10-21(20)32-2)23(30)33-19-8-4-15(24)9-14(19)12-25-26-22(29)17-6-5-16(27)11-18(17)28/h3-12,27-28H,1-2H3,(H,26,29)/b25-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.316 g/mol  logS: -6.11946  SlogP: 3.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17382  Sterimol/B1: 2.07908  Sterimol/B2: 2.08177  Sterimol/B3: 7.40625
  Sterimol/B4: 11.2581  Sterimol/L: 17.5742 
 
 Surface and Volume Properties
  Accessible surface: 728.239  Positive charged surface: 445.073  Negative charged surface: 283.166  Volume: 419.25
  Hydrophobic surface: 568.001  Hydrophilic surface: 160.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.