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NCID-ZINC01611115

 MMsINC code: MMs02261824
Type: Neutral
Formula: C21H26BrNO6
SMILES:   Brc1cc(OC)c(OC)cc1CC(NC(OCC)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H26BrNO6/c1-6-29-21(24)23-16(13-7-8-17(25-2)18(10-13)26-3)9-14-11-19(27-4)20(28-5)12-15(14)22/h7-8,10-12,16H,6,9H2,1-5H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.344 g/mol  logS: -5.05632  SlogP: 4.60887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137075  Sterimol/B1: 2.19388  Sterimol/B2: 2.68069  Sterimol/B3: 6.33054
  Sterimol/B4: 11.3425  Sterimol/L: 18.2448 
 
 Surface and Volume Properties
  Accessible surface: 715.942  Positive charged surface: 529.827  Negative charged surface: 186.115  Volume: 406.625
  Hydrophobic surface: 625.513  Hydrophilic surface: 90.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.