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IBS-ZINC04704535

 MMsINC code: MMs01889193
Type: Neutral
Formula: C22H20N2O6
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C/1\C(=O)N(c2ccc(cc2)CC)C(=O)NC\1=
O
InChI:   InChI=1/C22H20N2O6/c1-3-14-4-8-16(9-5-14)24-20(26)18(19(25)23-22(24)29)12-15-6-10-17(11-7-15)30-13(2)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b18-12-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -5.89154  SlogP: 2.76727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611855  Sterimol/B1: 2.45315  Sterimol/B2: 3.00856  Sterimol/B3: 4.20726
  Sterimol/B4: 10.3466  Sterimol/L: 17.8893 
 
 Surface and Volume Properties
  Accessible surface: 675.057  Positive charged surface: 396.576  Negative charged surface: 278.481  Volume: 370.25
  Hydrophobic surface: 411.427  Hydrophilic surface: 263.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01889194
IBS-ZINC04704535