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IBS-ZINC01772998

 MMsINC code: MMs01773907
Type: Neutral
Formula: C26H23ClN2O4
SMILES:   Clc1ccccc1COc1ccc(Nc2c3cc(OC)ccc3ncc2C(OCC)=O)cc1
InChI:   InChI=1/C26H23ClN2O4/c1-3-32-26(30)22-15-28-24-13-12-20(31-2)14-21(24)25(22)29-18-8-10-19(11-9-18)33-16-17-6-4-5-7-23(17)27/h4-15H,3,16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.933 g/mol  logS: -6.90563  SlogP: 6.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110865  Sterimol/B1: 2.38807  Sterimol/B2: 4.44778  Sterimol/B3: 5.78247
  Sterimol/B4: 14.2  Sterimol/L: 17.8269 
 
 Surface and Volume Properties
  Accessible surface: 769.278  Positive charged surface: 478.576  Negative charged surface: 287.94  Volume: 432.25
  Hydrophobic surface: 675.039  Hydrophilic surface: 94.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.