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IBS-ZINC02107339

 MMsINC code: MMs01786699
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C22H21NO6/c1-12-15-8-10-17(24)13(2)20(15)29-22(28)16(12)9-11-18(25)23-19(21(26)27)14-6-4-3-5-7-14/h3-8,10,19,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -4.60966  SlogP: 3.21092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725119  Sterimol/B1: 2.51391  Sterimol/B2: 2.58656  Sterimol/B3: 6.42072
  Sterimol/B4: 6.50661  Sterimol/L: 19.184 
 
 Surface and Volume Properties
  Accessible surface: 661.062  Positive charged surface: 377.398  Negative charged surface: 283.664  Volume: 366.875
  Hydrophobic surface: 455.427  Hydrophilic surface: 205.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01786700
IBS-ZINC02107339