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PUBCHEM-ZINC06344920

 MMsINC code: MMs03678449
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1CCN(CC1)C(=O)C(NC(=O)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O)CO
InChI:   InChI=1/C22H20N2O6/c25-12-18(22(29)24-7-9-30-10-8-24)23-21(28)13-5-6-16-17(11-13)20(27)15-4-2-1-3-14(15)19(16)26/h1-6,11,18,25H,7-10,12H2,(H,23,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.18665  SlogP: 0.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521334  Sterimol/B1: 3.50542  Sterimol/B2: 4.17675  Sterimol/B3: 4.57502
  Sterimol/B4: 5.71369  Sterimol/L: 19.985 
 
 Surface and Volume Properties
  Accessible surface: 650.246  Positive charged surface: 418.678  Negative charged surface: 231.568  Volume: 368.625
  Hydrophobic surface: 462.287  Hydrophilic surface: 187.959
 
 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.