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IBS-ZINC04859893

 MMsINC code: MMs01902073
Type: Neutral
Formula: C22H20N2O6
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C/1\C(=O)N(c2cc(cc(c2)C)C)C(=O)NC\
1=O
InChI:   InChI=1/C22H20N2O6/c1-12-8-13(2)10-16(9-12)24-20(26)18(19(25)23-22(24)29)11-15-4-6-17(7-5-15)30-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,29)/b18-11-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -5.85024  SlogP: 2.82174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114382  Sterimol/B1: 2.24615  Sterimol/B2: 3.4525  Sterimol/B3: 6.66313
  Sterimol/B4: 9.09181  Sterimol/L: 17.0147 
 
 Surface and Volume Properties
  Accessible surface: 677.533  Positive charged surface: 396.817  Negative charged surface: 280.716  Volume: 369.5
  Hydrophobic surface: 435.722  Hydrophilic surface: 241.811
 
 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


MMs01902074
IBS-ZINC04859893