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ANALYTICONDISCOVERY-ZINC03840234

 MMsINC code: MMs00027094
Type: Neutral
Formula: C22H23FN2O6
SMILES:   Fc1ccc(OC2C=C(CC(O)C2O)C(=O)NC(Cc2ccc(O)cc2)C(=O)N)cc1
InChI:   InChI=1/C22H23FN2O6/c23-14-3-7-16(8-4-14)31-19-11-13(10-18(27)20(19)28)22(30)25-17(21(24)29)9-12-1-5-15(26)6-2-12/h1-8,11,17-20,26-28H,9-10H2,(H2,24,29)(H,25,30)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.432 g/mol  logS: -3.78988  SlogP: 0.54337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196138  Sterimol/B1: 3.92213  Sterimol/B2: 4.28773  Sterimol/B3: 5.31813
  Sterimol/B4: 7.53162  Sterimol/L: 16.129 
 
 Surface and Volume Properties
  Accessible surface: 681.099  Positive charged surface: 394.347  Negative charged surface: 286.752  Volume: 384.75
  Hydrophobic surface: 413.042  Hydrophilic surface: 268.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.