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CHEMBRIDGE-ZINC04756085

 MMsINC code: MMs00785453
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCCC(O)=O
InChI:   InChI=1/C23H26N2O5/c1-2-3-15-30-19-11-9-18(10-12-19)22(28)25-20(16-17-7-5-4-6-8-17)23(29)24-14-13-21(26)27/h4-12,16H,2-3,13-15H2,1H3,(H,24,29)(H,25,28)(H,26,27)/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.01519  SlogP: 3.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245411  Sterimol/B1: 3.04368  Sterimol/B2: 3.94662  Sterimol/B3: 5.25216
  Sterimol/B4: 6.76941  Sterimol/L: 21.3397 
 
 Surface and Volume Properties
  Accessible surface: 731.545  Positive charged surface: 465.59  Negative charged surface: 265.955  Volume: 398.75
  Hydrophobic surface: 545.879  Hydrophilic surface: 185.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00785454
CHEMBRIDGE-ZINC04756085