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PUBCHEM-ZINC03106305

 MMsINC code: MMs02994782
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C(=O)C(NC(=O)CCC(=O)Nc1ccc(cc1)C)C(O)c1ccccc1)CC
InChI:   InChI=1/C22H26N2O5/c1-3-29-22(28)20(21(27)16-7-5-4-6-8-16)24-19(26)14-13-18(25)23-17-11-9-15(2)10-12-17/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.29804  SlogP: 2.59072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386182  Sterimol/B1: 2.52395  Sterimol/B2: 3.2747  Sterimol/B3: 4.94234
  Sterimol/B4: 7.58256  Sterimol/L: 21.871 
 
 Surface and Volume Properties
  Accessible surface: 702.232  Positive charged surface: 444.341  Negative charged surface: 257.891  Volume: 386.625
  Hydrophobic surface: 543.065  Hydrophilic surface: 159.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.