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ASINEX-ZINC00798181

 MMsINC code: MMs00168811
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1cc2c(NC(=O)C(C(=O)NCCc3ccc(OC)cc3)=C2O)cc1OC
InChI:   InChI=1/C21H22N2O6/c1-27-13-6-4-12(5-7-13)8-9-22-20(25)18-19(24)14-10-16(28-2)17(29-3)11-15(14)23-21(18)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H2,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.05194  SlogP: 2.29247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173552  Sterimol/B1: 3.16105  Sterimol/B2: 3.95982  Sterimol/B3: 4.13295
  Sterimol/B4: 6.17735  Sterimol/L: 22.4794 
 
 Surface and Volume Properties
  Accessible surface: 687.097  Positive charged surface: 490.806  Negative charged surface: 196.291  Volume: 367.625
  Hydrophobic surface: 520.114  Hydrophilic surface: 166.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.