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NIH-ZINC04040927

 MMsINC code: MMs02528752
Type: Tautomer
Formula: C26H27FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCN2CCOCC2)C(=O)C/1=O)c1cc(OCC=C)c
cc1
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/h2-9,17,23,30H,1,10-16H2/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.509 g/mol  logS: -4.89356  SlogP: 3.2399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1816  Sterimol/B1: 2.1016  Sterimol/B2: 5.02126  Sterimol/B3: 5.59709
  Sterimol/B4: 11.8955  Sterimol/L: 15.7256 
 
 Surface and Volume Properties
  Accessible surface: 715.9  Positive charged surface: 462.618  Negative charged surface: 253.283  Volume: 434.125
  Hydrophobic surface: 524.246  Hydrophilic surface: 191.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02528749
NIH-ZINC04040927