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NCID-ZINC06019733

 MMsINC code: MMs02518122
Type: Neutral
Formula: C23H28F3NO6
SMILES:   FC(F)(F)CCC(Cc1ccc(O)cc1)C(=O)NC(CCC(OCC=C)=O)C(OCC=C)=O
InChI:   InChI=1/C23H28F3NO6/c1-3-13-32-20(29)10-9-19(22(31)33-14-4-2)27-21(30)17(11-12-23(24,25)26)15-16-5-7-18(28)8-6-16/h3-8,17,19,28H,1-2,9-15H2,(H,27,30)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.472 g/mol  logS: -4.36603  SlogP: 4.03667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612707  Sterimol/B1: 3.42052  Sterimol/B2: 3.76379  Sterimol/B3: 6.65607
  Sterimol/B4: 10.8414  Sterimol/L: 19.8406 
 
 Surface and Volume Properties
  Accessible surface: 800.994  Positive charged surface: 450.241  Negative charged surface: 350.754  Volume: 428.125
  Hydrophobic surface: 440.016  Hydrophilic surface: 360.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.