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PUBCHEM-ZINC04763982

 MMsINC code: MMs03168042
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)CC
InChI:   InChI=1/C22H26N2O5/c1-3-19(21(26)28-14-17-10-6-4-7-11-17)24-20(25)16(2)23-22(27)29-15-18-12-8-5-9-13-18/h4-13,16,19H,3,14-15H2,1-2H3,(H,23,27)(H,24,25)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.81266  SlogP: 3.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449067  Sterimol/B1: 2.35765  Sterimol/B2: 3.48631  Sterimol/B3: 6.14438
  Sterimol/B4: 6.25045  Sterimol/L: 23.2236 
 
 Surface and Volume Properties
  Accessible surface: 748.996  Positive charged surface: 455.581  Negative charged surface: 293.414  Volume: 391
  Hydrophobic surface: 583.389  Hydrophilic surface: 165.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.