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CHEMBRIDGE-ZINC03000241

 MMsINC code: MMs00749257
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C21H22N2O6/c1-13(21(26)27)22-20(25)18(12-14-4-8-16(28-2)9-5-14)23-19(24)15-6-10-17(29-3)11-7-15/h4-13H,1-3H3,(H,22,25)(H,23,24)(H,26,27)/b18-12-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.46666  SlogP: 2.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848805  Sterimol/B1: 2.46351  Sterimol/B2: 4.56392  Sterimol/B3: 6.12243
  Sterimol/B4: 7.78911  Sterimol/L: 16.5943 
 
 Surface and Volume Properties
  Accessible surface: 667.363  Positive charged surface: 432.803  Negative charged surface: 234.56  Volume: 370.5
  Hydrophobic surface: 487.309  Hydrophilic surface: 180.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00749258
CHEMBRIDGE-ZINC03000241