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CHEMBRIDGE-ZINC03000239

 MMsINC code: MMs00749255
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.749 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: 0.082136  Sterimol/B1: 2.86864  Sterimol/B2: 2.98221  Sterimol/B3: 4.23497
  Sterimol/B4: 11.5178  Sterimol/L: 17.5181 
 
 Surface and Volume Properties
  Accessible surface: 677.062  Positive charged surface: 438.93  Negative charged surface: 238.132  Volume: 370.375
  Hydrophobic surface: 496.313  Hydrophilic surface: 180.749
 
 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


MMs00749256
CHEMBRIDGE-ZINC03000239