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IBS-ZINC02108262

 MMsINC code: MMs01786959
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC=O)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C22H24N2O6/c1-12(26)24-16-7-5-13-9-19(28-2)21(29-3)22(30-4)20(13)14-6-8-17(23-11-25)18(27)10-15(14)16/h6,8-11,16H,5,7H2,1-4H3,(H,24,26)(H,23,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.22638  SlogP: 1.68567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257103  Sterimol/B1: 2.31343  Sterimol/B2: 2.33509  Sterimol/B3: 6.89764
  Sterimol/B4: 8.4529  Sterimol/L: 16.3364 
 
 Surface and Volume Properties
  Accessible surface: 640.929  Positive charged surface: 480.455  Negative charged surface: 160.474  Volume: 381.5
  Hydrophobic surface: 470.51  Hydrophilic surface: 170.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.