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IBS-ZINC04662512

 MMsINC code: MMs01887976
Type: Neutral
Formula: C22H20N2O6
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C/1\C(=O)N(c2cc(C)c(cc2)C)C(=O)NC\
1=O
InChI:   InChI=1/C22H20N2O6/c1-12-4-7-16(10-13(12)2)24-20(26)18(19(25)23-22(24)29)11-15-5-8-17(9-6-15)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)=113.399 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: 0.0882964  Sterimol/B1: 2.21111  Sterimol/B2: 3.27054  Sterimol/B3: 4.58818
  Sterimol/B4: 10.686  Sterimol/L: 16.8796 
 
 Surface and Volume Properties
  Accessible surface: 670.457  Positive charged surface: 387.368  Negative charged surface: 283.089  Volume: 369.5
  Hydrophobic surface: 427.931  Hydrophilic surface: 242.526
 
 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


MMs01887977
IBS-ZINC04662512