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CHEMBRIDGE-ZINC02117135

 MMsINC code: MMs00702661
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCC(O)=O
InChI:   InChI=1/C21H22N2O6/c1-28-16-7-3-14(4-8-16)13-18(21(27)22-12-11-19(24)25)23-20(26)15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.02137  SlogP: 2.0656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348582  Sterimol/B1: 1.98374  Sterimol/B2: 3.19249  Sterimol/B3: 3.51379
  Sterimol/B4: 11.6927  Sterimol/L: 19.6285 
 
 Surface and Volume Properties
  Accessible surface: 676.266  Positive charged surface: 446.484  Negative charged surface: 229.782  Volume: 368
  Hydrophobic surface: 490.546  Hydrophilic surface: 185.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00702662
CHEMBRIDGE-ZINC02117135