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NIH-ZINC04040927

 MMsINC code: MMs02528749
Type: Neutral
Formula: C26H27FN2O5
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1cc(OCC=C)ccc1
InChI:   InChI=1/C26H27FN2O5/c1-2-14-34-21-5-3-4-19(17-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)11-10-28-12-15-33-16-13-28/h2-9,17,22-23H,1,10-16H2/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.509 g/mol  logS: -4.7919  SlogP: 2.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150441  Sterimol/B1: 2.16553  Sterimol/B2: 2.94355  Sterimol/B3: 6.44776
  Sterimol/B4: 12.5091  Sterimol/L: 17.8128 
 
 Surface and Volume Properties
  Accessible surface: 768.516  Positive charged surface: 468.694  Negative charged surface: 299.822  Volume: 438.125
  Hydrophobic surface: 590.203  Hydrophilic surface: 178.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02528750
NIH-ZINC04040927


MMs02528752
NIH-ZINC04040927


MMs02528753
NIH-ZINC04040927


MMs02528754
NIH-ZINC04040927


MMs02528756
NIH-ZINC04040927


MMs02528755
NIH-ZINC04040927


MMs02528751
NIH-ZINC04040927