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CHEMBRIDGE-ZINC04756085

 MMsINC code: MMs00785454
Type: Ionized
Formula: C23H25N2O5-
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)/p-1/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.462 g/mol  logS: -5.27564  SlogP: 1.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298369  Sterimol/B1: 3.48822  Sterimol/B2: 4.31624  Sterimol/B3: 4.62545
  Sterimol/B4: 6.7793  Sterimol/L: 21.6148 
 
 Surface and Volume Properties
  Accessible surface: 749.447  Positive charged surface: 460.587  Negative charged surface: 288.861  Volume: 399.25
  Hydrophobic surface: 559.359  Hydrophilic surface: 190.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00785453
CHEMBRIDGE-ZINC04756085