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IBS-ZINC01775632

 MMsINC code: MMs01774133
Type: Neutral
Formula: C28H25ClN2O5
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C28H25ClN2O5/c1-3-34-27(32)19-7-14-25-23(15-19)26(24(16-30-25)28(33)35-4-2)31-21-10-12-22(13-11-21)36-17-18-5-8-20(29)9-6-18/h5-16H,3-4,17H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.97 g/mol  logS: -7.56419  SlogP: 6.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802454  Sterimol/B1: 2.46899  Sterimol/B2: 4.09083  Sterimol/B3: 4.97017
  Sterimol/B4: 15.7122  Sterimol/L: 20.1651 
 
 Surface and Volume Properties
  Accessible surface: 853.041  Positive charged surface: 518.702  Negative charged surface: 331.365  Volume: 469.75
  Hydrophobic surface: 699.059  Hydrophilic surface: 153.982
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.