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CHEMBRIDGE-ZINC01115132

 MMsINC code: MMs00663095
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1c2cc(ccc2OC1)C(=O)NC1CCC(NC(=O)c2cc3OCOc3cc2)CC1
InChI:   InChI=1/C22H22N2O6/c25-21(13-1-7-17-19(9-13)29-11-27-17)23-15-3-5-16(6-4-15)24-22(26)14-2-8-18-20(10-14)30-12-28-18/h1-2,7-10,15-16H,3-6,11-12H2,(H,23,25)(H,24,26)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.3376  SlogP: 2.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547217  Sterimol/B1: 2.96961  Sterimol/B2: 4.42797  Sterimol/B3: 4.42979
  Sterimol/B4: 6.68259  Sterimol/L: 20.2397 
 
 Surface and Volume Properties
  Accessible surface: 668.213  Positive charged surface: 436.383  Negative charged surface: 231.83  Volume: 371.25
  Hydrophobic surface: 491.296  Hydrophilic surface: 176.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.