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IBS-ZINC05343625

 MMsINC code: MMs01940734
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)C=1C(=O)N(CCc2ccccc2)C(=O)NC=1O
InChI:   InChI=1/C22H18N2O6/c25-16(8-6-15-7-9-17-18(12-15)30-13-29-17)19-20(26)23-22(28)24(21(19)27)11-10-14-4-2-1-3-5-14/h1-9,12,26H,10-11,13H2,(H,23,28)/b8-6+

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Potential Energy
Epot(MMFF94)=63.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -4.66948  SlogP: 2.56167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0120077  Sterimol/B1: 2.46119  Sterimol/B2: 2.7166  Sterimol/B3: 2.77737
  Sterimol/B4: 11.1231  Sterimol/L: 18.7526 
 
 Surface and Volume Properties
  Accessible surface: 656.007  Positive charged surface: 390.277  Negative charged surface: 265.73  Volume: 363
  Hydrophobic surface: 454.212  Hydrophilic surface: 201.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.