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KEYORGANICS-ZINC01383714

 MMsINC code: MMs02094842
Type: Neutral
Formula: C26H20F3NO5
SMILES:   FC(F)(F)c1cc(ccc1)C(Oc1ccc(cc1)CC(N1Cc2c(cccc2)C1=O)C(OC)=O)
=O
InChI:   InChI=1/C26H20F3NO5/c1-34-25(33)22(30-15-18-5-2-3-8-21(18)23(30)31)13-16-9-11-20(12-10-16)35-24(32)17-6-4-7-19(14-17)26(27,28)29/h2-12,14,22H,13,15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.442 g/mol  logS: -6.95557  SlogP: 5.24257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490156  Sterimol/B1: 2.56487  Sterimol/B2: 3.37172  Sterimol/B3: 4.24778
  Sterimol/B4: 11.2554  Sterimol/L: 19.6311 
 
 Surface and Volume Properties
  Accessible surface: 747.335  Positive charged surface: 388.362  Negative charged surface: 358.973  Volume: 421.75
  Hydrophobic surface: 558.985  Hydrophilic surface: 188.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.