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ANALYTICONDISCOVERY-ZINC04235464

 MMsINC code: MMs00031433
Type: Neutral
Formula: C26H24N2O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)c2ccccc2)C1
InChI:   InChI=1/C26H24N2O6/c29-25(17-7-3-1-4-8-17)28-21-15-31-24-22(16-32-23(21)24)34-26(30)27-18-11-13-20(14-12-18)33-19-9-5-2-6-10-19/h1-14,21-24H,15-16H2,(H,27,30)(H,28,29)/t21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.486 g/mol  logS: -5.96993  SlogP: 3.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224495  Sterimol/B1: 3.33486  Sterimol/B2: 3.8887  Sterimol/B3: 4.35679
  Sterimol/B4: 5.10365  Sterimol/L: 26.327 
 
 Surface and Volume Properties
  Accessible surface: 779.896  Positive charged surface: 484.218  Negative charged surface: 295.678  Volume: 426.625
  Hydrophobic surface: 661.76  Hydrophilic surface: 118.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.