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IBS-ZINC04090860

 MMsINC code: MMs01880708
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C)c1cc(ccc1O)\C=C\C(=O)NCCc1c2cc(OC)ccc2[nH]c1C(O)=O
InChI:   InChI=1/C22H22N2O6/c1-29-14-5-6-17-16(12-14)15(21(24-17)22(27)28)9-10-23-20(26)8-4-13-3-7-18(25)19(11-13)30-2/h3-8,11-12,24-25H,9-10H2,1-2H3,(H,23,26)(H,27,28)/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.01723  SlogP: 2.96097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541929  Sterimol/B1: 2.52522  Sterimol/B2: 4.44609  Sterimol/B3: 4.4487
  Sterimol/B4: 10.9835  Sterimol/L: 19.6786 
 
 Surface and Volume Properties
  Accessible surface: 708.795  Positive charged surface: 468.659  Negative charged surface: 235.127  Volume: 380
  Hydrophobic surface: 475.552  Hydrophilic surface: 233.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01880709
IBS-ZINC04090860