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IBS-ZINC02108298

 MMsINC code: MMs01786967
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CCC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C22H21NO6/c1-13-16-9-8-15(28-2)12-18(16)29-22(27)17(13)10-11-19(24)23-20(21(25)26)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3,(H,23,24)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -4.86152  SlogP: 3.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547287  Sterimol/B1: 2.72701  Sterimol/B2: 3.69007  Sterimol/B3: 4.75227
  Sterimol/B4: 6.38785  Sterimol/L: 20.8932 
 
 Surface and Volume Properties
  Accessible surface: 666.864  Positive charged surface: 395.214  Negative charged surface: 271.65  Volume: 365
  Hydrophobic surface: 486.642  Hydrophilic surface: 180.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01786968
IBS-ZINC02108298