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PUBCHEM-ZINC06399054

 MMsINC code: MMs03707209
Type: Neutral
Formula: C22H22N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(Nc1ccccc1O)=C1C(=O)CCCC1=O
InChI:   InChI=1/C22H22N2O5/c25-16-6-2-1-5-13(16)23-14(21-17(26)7-3-8-18(21)27)11-12-15-22-19(28)9-4-10-20(22)29-24-15/h1-2,5-6,23,25H,3-4,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -3.41345  SlogP: 3.52004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105824  Sterimol/B1: 2.51248  Sterimol/B2: 3.02695  Sterimol/B3: 5.8693
  Sterimol/B4: 9.34592  Sterimol/L: 15.2073 
 
 Surface and Volume Properties
  Accessible surface: 629.19  Positive charged surface: 416.085  Negative charged surface: 213.106  Volume: 360.25
  Hydrophobic surface: 499.898  Hydrophilic surface: 129.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.